(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H50O — CID 146180812

IUPAC(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50O/c1-20(2)22(4)9-7-21(3)8-10-23-12-14-27-26-13-11-24-19-25(31)15-17-30(24,6)28(26)16-18-29(23,27)5/h7,9,11,20-23,25-28,31H,8,10,12-19H2,1-6H3/b9-7+/t21-,22+,23+,25+,26+,27+,28+,29-,30+/m1/s1
InChIKeyHHGHOMHJNZSUDO-YXPRTYFLSA-N
MW426.73 g/mol
LogP8.19
Rot. Bonds6

About (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 146180812) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID146180812
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H50O/c1-20(2)22(4)9-7-21(3)8-10-23-12-14-27-26-13-11-24-19-25(31)15-17-30(24,6)28(26)16-18-29(23,27)5/h7,9,11,20-23,25-28,31H,8,10,12-19H2,1-6H3/b9-7+/t21-,22+,23+,25+,26+,27+,28+,29-,30+/m1/s1
InChIKeyHHGHOMHJNZSUDO-YXPRTYFLSA-N
XLogP8.19
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184
17-(3,3-difluoropropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178166015
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
ethane;17-(4-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166170848
(17S)-10,13-dimethyl-17-(4-methylhex-5-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145061972
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
(9S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142211604
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5283660
10,13-dimethyl-17-(5,5,5-trifluoro-4-methylpentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 168938901
(17S)-17-(4-hydroxyhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166170886
ethane;(3S,8S,10R)-17-[(5S)-6-hydroxy-5-methylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230534

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 146180812) is (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)[C@@H](C)/C=C/[C@@H](C)CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is HHGHOMHJNZSUDO-YXPRTYFLSA-N. The full InChI is InChI=1S/C30H50O/c1-20(2)22(4)9-7-21(3)8-10-23-12-14-27-26-13-11-24-19-25(31)15-17-30(24,6)28(26)16-18-29(23,27)5/h7,9,11,20-23,25-28,31H,8,10,12-19H2,1-6H3/b9-7+/t21-,22+,23+,25+,26+,27+,28+,29-,30+/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 426.73 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 146180812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).