10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C29H46O — CID 162869851

IUPAC10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C(C)C
InChIInChI=1S/C29H46O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h16-18,20-21,24-27H,8-15H2,1-7H3
InChIKeyRJXSEADMSNCOHI-UHFFFAOYSA-N
MW410.69 g/mol
LogP8.01
Rot. Bonds4

About 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162869851) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID162869851
Molecular FormulaC29H46O
Molecular Weight410.69 g/mol
Exact Mass410.35
IUPAC Name10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C(C)C
InChIInChI=1S/C29H46O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h16-18,20-21,24-27H,8-15H2,1-7H3
InChIKeyRJXSEADMSNCOHI-UHFFFAOYSA-N
XLogP8.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(2S)-2-[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87479096
(2R)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 11461614
(8S,10R,13R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 171157794
(8S,9R,10R,13S,14S,17R)-17-[(2S)-1,1-dihydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68510195
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhex-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91402789
(10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156528639
methyl 4-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoate
CID 73190081
(8S,9R,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163034636
methyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 15250909
(8S,9S,10R,13R,14S,17R)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154790185

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 162869851) is 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(=CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C(C)C(C)C.
What is the InChIKey of 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is RJXSEADMSNCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h16-18,20-21,24-27H,8-15H2,1-7H3.
What are the key properties of 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 410.69 g/mol, XLogP of 8.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162869851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).