10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C30H52O — CID 14745

IUPAC10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C30H52O/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(31-21(3)4)15-17-29(23,6)28(25)16-18-30(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3
InChIKeyCZSGREWSSMQULY-UHFFFAOYSA-N
MW428.75 g/mol
LogP8.82
Rot. Bonds7

About 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 14745) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID14745
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Name10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(C)C)CCC4(C)C3CCC12C
InChIInChI=1S/C30H52O/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(31-21(3)4)15-17-29(23,6)28(25)16-18-30(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3
InChIKeyCZSGREWSSMQULY-UHFFFAOYSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 58.82
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-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cholesterol
CID 5997
Ergosterol
CID 444679
Stigmasterol
CID 5280794
(-)-beta-Sitosterol
CID 222284
Androstenediol
CID 10634
Methandriol
CID 229021
25-Hydroxycholesterol
CID 65094
7-Dehydrocholesterol
CID 439423
Cholesterol sulfate
CID 65076
Desmosterol
CID 439577
Campesterol
CID 173183
Cholesteryl palmitate
CID 246520

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 14745) is 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(C)C)CCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is CZSGREWSSMQULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(31-21(3)4)15-17-29(23,6)28(25)16-18-30(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3.
What are the key properties of 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 428.75 g/mol, XLogP of 8.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 14745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).