1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

C25H40O — CID 139407759

IUPAC1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
SMILESCCC(=O)[C@H]1CC(C2CC2)C2[C@@H]3CC[C@@H]4C[C@@H](C)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C25H40O/c1-4-23(26)22-14-21(16-6-7-16)24-20-10-8-17-13-15(2)5-9-18(17)19(20)11-12-25(22,24)3/h15-22,24H,4-14H2,1-3H3/t15-,17+,18-,19+,20+,21?,22+,24?,25+/m0/s1
InChIKeyLSYHTMAUVODYCY-JLWLPUDOSA-N
MW356.59 g/mol
LogP6.51
Rot. Bonds3

About 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (PubChem CID 139407759) has the molecular formula C25H40O and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
PubChem CID139407759
Molecular FormulaC25H40O
Molecular Weight356.59 g/mol
Exact Mass356.31
IUPAC Name1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
SMILESCCC(=O)[C@H]1CC(C2CC2)C2[C@@H]3CC[C@@H]4C[C@@H](C)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C25H40O/c1-4-23(26)22-14-21(16-6-7-16)24-20-10-8-17-13-15(2)5-9-18(17)19(20)11-12-25(22,24)3/h15-22,24H,4-14H2,1-3H3/t15-,17+,18-,19+,20+,21?,22+,24?,25+/m0/s1
InChIKeyLSYHTMAUVODYCY-JLWLPUDOSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one with MolForge

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Related Compounds

2-[amino(2-aminoethyl)amino]-1-(15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 167106358
1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile
CID 139407792
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719
2-[(1R,3R,5S,7R,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]acetaldehyde
CID 171642735
N,N'-diamino-N-[2-(7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl)-2-oxoethyl]ethanimidamide
CID 167106524
1-[(1R,3R,5S,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanol
CID 171643095
3-(dimethylamino)-1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 154969108
2-[4-(trifluoromethyl)pyrazol-1-yl]-1-(3,13,15-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 139408088
2-[amino(methyl)amino]-1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 155007150
2-bromo-1-[(16R)-3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134180028
1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(methoxymethylamino)ethanone
CID 154649669
1-[(3R,5R,8R,9R,10S,13S,14S,15S,17S)-15-cyclopropyl-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 139408281

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
The IUPAC name of 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (CID 139407759) is 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
The canonical SMILES for 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is CCC(=O)[C@H]1CC(C2CC2)C2[C@@H]3CC[C@@H]4C[C@@H](C)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
The InChIKey is LSYHTMAUVODYCY-JLWLPUDOSA-N. The full InChI is InChI=1S/C25H40O/c1-4-23(26)22-14-21(16-6-7-16)24-20-10-8-17-13-15(2)5-9-18(17)19(20)11-12-25(22,24)3/h15-22,24H,4-14H2,1-3H3/t15-,17+,18-,19+,20+,21?,22+,24?,25+/m0/s1.
What are the key properties of 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one has a molecular weight of 356.59 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is sourced from PubChem (CID 139407759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).