(3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C27H41NO — CID 134175168

IUPAC(3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCN(c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H41NO/c1-25(29)16-17-26(2)19(18-25)10-11-21-22-12-13-24(27(22,3)15-14-23(21)26)28(4)20-8-6-5-7-9-20/h5-9,19,21-24,29H,10-18H2,1-4H3/t19-,21-,22-,23-,24-,25+,26-,27-/m0/s1
InChIKeyVQYSNEVXXRHWEZ-JGJPNDQQSA-N
MW395.63 g/mol
LogP6.29
Rot. Bonds2

About (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134175168) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134175168
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCN(c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H41NO/c1-25(29)16-17-26(2)19(18-25)10-11-21-22-12-13-24(27(22,3)15-14-23(21)26)28(4)20-8-6-5-7-9-20/h5-9,19,21-24,29H,10-18H2,1-4H3/t19-,21-,22-,23-,24-,25+,26-,27-/m0/s1
InChIKeyVQYSNEVXXRHWEZ-JGJPNDQQSA-N
XLogP6.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S,17S)-17-amino-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134175181
1-[(3R,5R,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-phenylethanone
CID 166762989
[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(4-phenylphenyl)methanone
CID 121370984
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5-phenylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158921595
(3R,5S,10S,13S)-3,10,13-trimethyl-17-(1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71246953
(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-(2-methoxyphenyl)methanone
CID 121370764
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158234963
(3R,5S,8R,9S,10S,13S,14S)-17-(hydroxyiminomethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154258411
(16S)-5,9,13,16-tetramethylpentacyclo[10.8.0.02,9.04,8.013,18]icosane-5,16-diol
CID 166170918

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 134175168) is (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CN(c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is VQYSNEVXXRHWEZ-JGJPNDQQSA-N. The full InChI is InChI=1S/C27H41NO/c1-25(29)16-17-26(2)19(18-25)10-11-21-22-12-13-24(27(22,3)15-14-23(21)26)28(4)20-8-6-5-7-9-20/h5-9,19,21-24,29H,10-18H2,1-4H3/t19-,21-,22-,23-,24-,25+,26-,27-/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 395.63 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(N-methylanilino)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134175168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).