(3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H46O — CID 6428656

IUPAC(3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC/C=C(/CCC(C)C1CC=C2C3=C(CCC21C)C1(C)CC[C@H](O)CC1CC3)C(C)C
InChIInChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,13,19-20,22-23,25,30H,8-12,14-18H2,1-6H3/b21-7-/t20?,22?,23-,25?,28?,29?/m0/s1
InChIKeyMZYZVYBSCOUPPO-GRCOOLFMSA-N
MW410.69 g/mol
LogP8.01
Rot. Bonds5

About (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 6428656) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID6428656
Molecular FormulaC29H46O
Molecular Weight410.69 g/mol
Exact Mass410.35
IUPAC Name(3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC/C=C(/CCC(C)C1CC=C2C3=C(CCC21C)C1(C)CC[C@H](O)CC1CC3)C(C)C
InChIInChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,13,19-20,22-23,25,30H,8-12,14-18H2,1-6H3/b21-7-/t20?,22?,23-,25?,28?,29?/m0/s1
InChIKeyMZYZVYBSCOUPPO-GRCOOLFMSA-N
XLogP8.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pent-3-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141005124
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(1-phenylpropan-2-yl)-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174444671
(10S,13R,17R)-10,13-dimethyl-17-[(2S)-pent-3-yn-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141005131
(10S,13R,17R)-3,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 173248958
(3S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67827090
(10S,13R,17S)-17-[(1S)-1-(3,4-dimethylpent-2-enoxy)ethyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70310239
(3S,5S,10S,13R,17R)-17-[(2R)-1-(3-hydroxyphenyl)propan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69412372
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-[1-(3-methylphenyl)propan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174430785
(3S,5S,10S,13R,17R)-17-[(3R,4S)-3-chloro-4-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22832167
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 141005150
(5R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 70032610
(3S,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 57088689

Frequently Asked Questions

What is the IUPAC name of (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 6428656) is (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C/C=C(/CCC(C)C1CC=C2C3=C(CCC21C)C1(C)CC[C@H](O)CC1CC3)C(C)C.
What is the InChIKey of (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is MZYZVYBSCOUPPO-GRCOOLFMSA-N. The full InChI is InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,13,19-20,22-23,25,30H,8-12,14-18H2,1-6H3/b21-7-/t20?,22?,23-,25?,28?,29?/m0/s1.
What are the key properties of (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 410.69 g/mol, XLogP of 8.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 6428656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).