17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C29H46O2 — CID 75021372

IUPAC17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(CC(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C)C(C)C
InChIInChI=1S/C29H46O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h13,17-20,23-25,27,31H,7-12,14-16H2,1-6H3
InChIKeyAHQRPBWVJHINRW-UHFFFAOYSA-N
MW426.69 g/mol
LogP7.12
Rot. Bonds6

About 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 75021372) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID75021372
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(CC(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C)C(C)C
InChIInChI=1S/C29H46O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h13,17-20,23-25,27,31H,7-12,14-16H2,1-6H3
InChIKeyAHQRPBWVJHINRW-UHFFFAOYSA-N
XLogP7.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate
CID 56984845
acetyl 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 90980285
(8S,10S,13S,14S,17S)-17-[2-chloro-1-(hydroxymethoxy)ethenyl]-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57186090
6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-11,17-diene-8,16-dione
CID 628404
16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 77430538
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-prop-1-ynyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 139635641
1-(10,13-dimethyl-3,12-dioxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl acetate
CID 618393
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
(8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 10990545
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442

Frequently Asked Questions

What is the IUPAC name of 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 75021372) is 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CCC(CC(O)C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C)C(C)C.
What is the InChIKey of 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is AHQRPBWVJHINRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h13,17-20,23-25,27,31H,7-12,14-16H2,1-6H3.
What are the key properties of 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 426.69 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 75021372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).