(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

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Compound number:
MolPort-008-348-433
CAS number: 114977-28-5
IUPAC:
(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate
IUPAC traditional:
(1S,2S,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate
SMILES:
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)C2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C |r,t:53|
InChI key:
ZDZOTLJHXYCWBA-JXHJHTFNSA-N
Molecular formula:
C43H53NO14
Molecular weight: 807.89
Solubility: not available

Marketplace Offers

Price range: from to USD Pack size: from to mg
In warehouse: from to mg Lead time: from to days
S&H to USA: 40.00 USD
S&H to World: 100.00 USD

Supplier Catalogue Data


Catalog: Screening compound Ships out: 7 business days Purity: n/a
Last updated: > 3 months ago In warehouse: Unverified Salt: Free Base
Pack size Ships out Price Qty
10 mg June 11, 2020 81.60 USD
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50 mg June 11, 2020 318.00 USD
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S&H to USA: 140.00 USD
S&H to World: 180.00 USD

Supplier Catalogue Data


Catalog: Screening compound Ships out: 10 business days Purity: 92 - 98%
Last updated: last month In warehouse: 300.00 mg
Pack size Ships out Price Qty
3 micromol June 16, 2020 152.00 USD
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5 micromol June 16, 2020 241.00 USD
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10 micromol June 16, 2020 394.00 USD
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S&H to USA: 140.00 USD
S&H to World: 180.00 USD

Supplier Catalogue Data


Catalog: Screening compound Ships out: 10 business days Purity: n/a
Last updated: > 3 months ago In warehouse: Unverified
Pack size Ships out Price Qty
5 micromol June 16, 2020 52.00 USD
ADD TO CART
10 micromol June 16, 2020 63.00 USD
ADD TO CART
20 micromol June 16, 2020 73.00 USD
ADD TO CART
S&H to USA: 77.00 USD
S&H to World: 154.00 USD

Supplier Catalogue Data


Catalog: Building blocks Ships out: 10 business days Purity: > 99%
Last updated: > 3 months ago In warehouse: Unverified
Pack size Ships out Price Qty
25 mg June 16, 2020 267.01 USD
ADD TO CART

More Information

Compound Identifiers
Compound number: MolPort-008-348-433
CAS number: 114977-28-5

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000085537053
ZINC000085914855
MFCD00871399
(2aR,4S,4aS,6R,9S,11S,12S,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b- dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]ox et-12-yl benzoate
Docetaxel
Docetaxel (Taxotere)
N/A
RP56976NSC 628503

InChI
InChI: 1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33?,35-,41+,42-,43+/m0/s1
InChI key: ZDZOTLJHXYCWBA-JXHJHTFNSA-N

Calculated Properties
Molecular formula: C43H53NO14
Molecular weight: 807.89

Other

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2020 MolPort, v3.71, release date 27-05-2020 12:00 (+0200). All rights reserved.
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