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

C28H50O — CID 166170906

IUPAC(3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC[C@H](C)CCC[C@H]1CCC2C3CCC4C[C@@](C)(O)CCC4(C)C3CCC21C
InChIInChI=1S/C28H50O/c1-6-8-20(2)9-7-10-21-12-14-24-23-13-11-22-19-26(3,29)17-18-28(22,5)25(23)15-16-27(21,24)4/h20-25,29H,6-19H2,1-5H3/t20-,21-,22?,23?,24?,25?,26-,27?,28?/m0/s1
InChIKeyBREJBHYZBQSIMF-ZXHXDAAMSA-N
MW402.71 g/mol
LogP8.00
Rot. Bonds6

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

(3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 166170906) has the molecular formula C28H50O and a molecular weight of 402.71 g/mol. Its IUPAC name is (3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID166170906
Molecular FormulaC28H50O
Molecular Weight402.71 g/mol
Exact Mass402.39
IUPAC Name(3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC[C@H](C)CCC[C@H]1CCC2C3CCC4C[C@@](C)(O)CCC4(C)C3CCC21C
InChIInChI=1S/C28H50O/c1-6-8-20(2)9-7-10-21-12-14-24-23-13-11-22-19-26(3,29)17-18-28(22,5)25(23)15-16-27(21,24)4/h20-25,29H,6-19H2,1-5H3/t20-,21-,22?,23?,24?,25?,26-,27?,28?/m0/s1
InChIKeyBREJBHYZBQSIMF-ZXHXDAAMSA-N
XLogP8.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-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

(3S,14S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728627
(3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 138604516
17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123144288
5-(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)pentan-2-one
CID 123786888
(3S,8S,10S,13R,17S)-17-(4-hydroxy-4-methylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728847
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
(3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 138510907
(3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166720412
butane;10,13-dimethyl-17-(4-methylpentyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429430
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(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
ethane;15-(4-hydroxypentyl)-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadecan-5-ol
CID 145230724

Frequently Asked Questions

What is the IUPAC name of (3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 166170906) is (3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-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 (3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CCC[C@H](C)CCC[C@H]1CCC2C3CCC4C[C@@](C)(O)CCC4(C)C3CCC21C.
What is the InChIKey of (3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is BREJBHYZBQSIMF-ZXHXDAAMSA-N. The full InChI is InChI=1S/C28H50O/c1-6-8-20(2)9-7-10-21-12-14-24-23-13-11-22-19-26(3,29)17-18-28(22,5)25(23)15-16-27(21,24)4/h20-25,29H,6-19H2,1-5H3/t20-,21-,22?,23?,24?,25?,26-,27?,28?/m0/s1.
What are the key properties of (3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 402.71 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 166170906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).