10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C28H48O — CID 163014413

IUPAC10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC(C)CCC(C)C1CCC2(C)C3=CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C28H48O/c1-7-19(2)8-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h11,19-24,29H,7-10,12-18H2,1-6H3
InChIKeyIBWBTXGHONHYOZ-UHFFFAOYSA-N
MW400.69 g/mol
LogP7.78
Rot. Bonds5

About 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 163014413) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID163014413
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCC(C)CCC(C)C1CCC2(C)C3=CCC4CC(O)CCC4(C)C3CCC12C
InChIInChI=1S/C28H48O/c1-7-19(2)8-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h11,19-24,29H,7-10,12-18H2,1-6H3
InChIKeyIBWBTXGHONHYOZ-UHFFFAOYSA-N
XLogP7.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R,5S)-5-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 163001612
[10,13,14-trimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 85284700
[(3S,10S,13R,17R)-10,13,14-trimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91746804
(3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162931813
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002
(17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 102059660
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10718070
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10646877
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,7-dimethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101293622
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 25172415

Frequently Asked Questions

What is the IUPAC name of 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 163014413) is 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CCC(C)CCC(C)C1CCC2(C)C3=CCC4CC(O)CCC4(C)C3CCC12C.
What is the InChIKey of 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is IBWBTXGHONHYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O/c1-7-19(2)8-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h11,19-24,29H,7-10,12-18H2,1-6H3.
What are the key properties of 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 400.69 g/mol, XLogP of 7.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13,14-trimethyl-17-(5-methylheptan-2-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163014413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).