[2,10-Diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-5,13-dihydroxy-4,16,17,17-tetramethyl-3-oxo-8-oxapentacyclo[11.3.1.01,11.04,11.07,10]heptadecan-12-yl] benzoate

C₄₇H₅₁NO₁₄CAS 146139-03-9853.92 g/mol

Open in Covalent MOL file

Alcohol Amide Ester Ether Ketone

Properties

Molecular formula: C₄₇H₅₁NO₁₄
Molar mass: 853.92 g/mol
Exact mass: 853.3310 Da
logP: 3.43Crippen estimate
Polar surface area: 221.3 Å²
H-bond donors / acceptors: 4 / 14
Rotatable bonds: 10

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H340 May cause genetic defects100% of notifiers
H351 Suspected of causing cancer100% of notifiers
H360FD May damage fertility; May damage the unborn child100% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, P501

Identifiers

CAS number

146139-03-9

SMILES

CC1C(CC2(C(C34C1(C2(C)C)C(C(=O)C3(C(CC5C4(CO5)OC(=O)C)O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)O)OC(=O)C(C(C7=CC=CC=C7)NC(=O)C8=CC=CC=C8)O

InChIKey

DVCCAPSSSZMPLX-UHFFFAOYSA-N

InChI

InChI=1S/C47H51NO14/c1-25-31(60-40(56)35(52)34(28-16-10-7-11-17-28)48-38(54)29-18-12-8-13-19-29)23-44(57)41(61-39(55)30-20-14-9-15-21-30)47-43(6,32(51)22-33-45(47,24-58-33)62-27(3)50)36(53)37(59-26(2)49)46(25,47)42(44,4)5/h7-21,25,31-35,37,41,51-52,57H,22-24H2,1-6H3,(H,48,54)

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Names and synonyms

1 names

3H-4,7A-Methanocyclohept[3,3A]indeno[5,4-B]oxete benzenepropanoic acid derivative

Work with [2,10-Diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-5,13-dihydroxy-4,16,17,17-tetramethyl-3-oxo-8-oxapentacyclo[11.3.1.01,11.04,11.07,10]heptadecan-12-yl] benzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

7-Epi-Taxol105454-04-4 Paclitaxel33069-62-4

Elsewhere

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