2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C28H48 — CID 633430

IUPAC2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCCC(C)C1CCC2C3CCC4C=CC(C)CC4(C)C3CCC12C
InChIInChI=1S/C28H48/c1-19(2)8-7-9-21(4)24-14-15-25-23-13-12-22-11-10-20(3)18-28(22,6)26(23)16-17-27(24,25)5/h10-11,19-26H,7-9,12-18H2,1-6H3
InChIKeyUSYJHDYOKBQOQS-UHFFFAOYSA-N
MW384.69 g/mol
LogP8.52
Rot. Bonds5

About 2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 633430) has the molecular formula C28H48 and a molecular weight of 384.69 g/mol. Its IUPAC name is 2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID633430
Molecular FormulaC28H48
Molecular Weight384.69 g/mol
Exact Mass384.38
IUPAC Name2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCCC(C)C1CCC2C3CCC4C=CC(C)CC4(C)C3CCC12C
InChIInChI=1S/C28H48/c1-19(2)8-7-9-21(4)24-14-15-25-23-13-12-22-11-10-20(3)18-28(22,6)26(23)16-17-27(24,25)5/h10-11,19-26H,7-9,12-18H2,1-6H3
InChIKeyUSYJHDYOKBQOQS-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,10,13-trimethyl-17-(6-methylheptan-2-yl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 633475
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-amine
CID 143687353
(2S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 12724561
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143167435
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
(5S,8R,9S,10S,13R,14S,17R)-2,3-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11135219
(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diamine
CID 10408837
(2S,3R,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23237483

Frequently Asked Questions

What is the IUPAC name of 2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 633430) is 2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)C1CCC2C3CCC4C=CC(C)CC4(C)C3CCC12C.
What is the InChIKey of 2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is USYJHDYOKBQOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48/c1-19(2)8-7-9-21(4)24-14-15-25-23-13-12-22-11-10-20(3)18-28(22,6)26(23)16-17-27(24,25)5/h10-11,19-26H,7-9,12-18H2,1-6H3.
What are the key properties of 2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 384.69 g/mol, XLogP of 8.52, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 633430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).