[(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C31H45NO4 — CID 57373462

IUPAC[(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC(OC(C)=O)[C@H](C(C)c5ccc(C)cn5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H45NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h7,10,17,19,22-26,28-29H,8-9,11-16H2,1-6H3/t19?,22?,23?,24-,25+,26+,28?,29+,30+,31+/m1/s1
InChIKeySNNXBJRQHYORMV-WEGCJLSTSA-N
MW495.70 g/mol
LogP6.63
Rot. Bonds4

About [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 57373462) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID57373462
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC Name[(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC(OC(C)=O)[C@H](C(C)c5ccc(C)cn5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H45NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h7,10,17,19,22-26,28-29H,8-9,11-16H2,1-6H3/t19?,22?,23?,24-,25+,26+,28?,29+,30+,31+/m1/s1
InChIKeySNNXBJRQHYORMV-WEGCJLSTSA-N
XLogP6.63
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5R,8R,9S,10S,13S,14S,16S,17R)-17-[(1S)-1-[(3S)-5-acetyl-3-methyl-3,4-dihydro-2H-pyran-6-yl]ethyl]-16-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11353256
[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[1-(4-methylphenyl)sulfonyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373523
[17-(1-acetyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 4647299
(4a,6a,8-trimethyl-7-oxo-2,3,4,4b,5,6,10,10a,10b,11,12,12a-dodecahydro-1H-chrysen-2-yl) acetate
CID 557725
[(5R,8R,9S,10S,13R,14R,16R,17R)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125030776
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70133658
[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-17-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)sulfonyloxymethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101106941
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[(1S)-1-sulfooxyethyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10253644
[17-(1-acetamidoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162922681

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 57373462) is [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC(OC(C)=O)[C@H](C(C)c5ccc(C)cn5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is SNNXBJRQHYORMV-WEGCJLSTSA-N. The full InChI is InChI=1S/C31H45NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h7,10,17,19,22-26,28-29H,8-9,11-16H2,1-6H3/t19?,22?,23?,24-,25+,26+,28?,29+,30+,31+/m1/s1.
What are the key properties of [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 495.70 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14S,17R)-16-acetyloxy-10,13-dimethyl-17-[1-(5-methyl-2-pyridinyl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 57373462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).