[(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C30H39NO5 — CID 175765546

IUPAC[(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1cccc(C(=O)NCC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]2CC(=O)C3)c1
InChIInChI=1S/C30H39NO5/c1-19(32)36-24-9-11-29(2)21(16-24)7-8-25-26(29)10-12-30(18-22(33)17-27(25)30)13-14-31-28(34)20-5-4-6-23(15-20)35-3/h4-7,15,24-27H,8-14,16-18H2,1-3H3,(H,31,34)/t24-,25+,26-,27-,29-,30-/m0/s1
InChIKeySYEMKYAGCBDPRQ-GPPMMCNHSA-N
MW493.64 g/mol
LogP5.26
Rot. Bonds6

About [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 175765546) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID175765546
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Name[(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1cccc(C(=O)NCC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]2CC(=O)C3)c1
InChIInChI=1S/C30H39NO5/c1-19(32)36-24-9-11-29(2)21(16-24)7-8-25-26(29)10-12-30(18-22(33)17-27(25)30)13-14-31-28(34)20-5-4-6-23(15-20)35-3/h4-7,15,24-27H,8-14,16-18H2,1-3H3,(H,31,34)/t24-,25+,26-,27-,29-,30-/m0/s1
InChIKeySYEMKYAGCBDPRQ-GPPMMCNHSA-N
XLogP5.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,8S,9S,10R,13S,14S)-13-[2-[(4-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 175765544
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102202303
[(1S)-1-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11943939
3-methoxy-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]benzamide
CID 110359279
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230
[(3R,8R,9S,10R,13S,14R,17R)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124919859
[(3S,8R,9S,10R,13S,14S,15R)-15-[(4-methoxyphenyl)methoxy]-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11730323
[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
[(1R,2S,8R,11S,12R,15S)-12-methyl-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-5,17-dienyl] acetate
CID 90164986

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 175765546) is [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is COc1cccc(C(=O)NCC[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](OC(C)=O)CC[C@@]54C)[C@@H]2CC(=O)C3)c1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is SYEMKYAGCBDPRQ-GPPMMCNHSA-N. The full InChI is InChI=1S/C30H39NO5/c1-19(32)36-24-9-11-29(2)21(16-24)7-8-25-26(29)10-12-30(18-22(33)17-27(25)30)13-14-31-28(34)20-5-4-6-23(15-20)35-3/h4-7,15,24-27H,8-14,16-18H2,1-3H3,(H,31,34)/t24-,25+,26-,27-,29-,30-/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 493.64 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14S)-13-[2-[(3-methoxybenzoyl)amino]ethyl]-10-methyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 175765546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).