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

C31H54 — CID 145189649

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

(10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 145189649) has the molecular formula C31H54 and a molecular weight of 426.77 g/mol. Its IUPAC name is (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 145189649
• Molecular Formula: C31H54
• Molecular Weight: 426.77 g/mol
• Exact Mass: 426.42
• IUPAC Name: (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CCCC1CC[C@@]2(C)C(=CCC3C4CC[C@H]([C@H](CC)CCCC(C)C)C4(C)CCC32)C1
• InChI: InChI=1S/C31H54/c1-7-10-23-17-19-30(5)25(21-23)13-14-26-28-16-15-27(31(28,6)20-18-29(26)30)24(8-2)12-9-11-22(3)4/h13,22-24,26-29H,7-12,14-21H2,1-6H3/t23?,24-,26?,27-,28?,29?,30+,31?/m1/s1
• InChIKey: UOXXBGHQMSVBEH-FRKRCURCSA-N
• XLogP: 9.83
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.77
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 145189649) is (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCCC1CC[C@@]2(C)C(=CCC3C4CC[C@H]([C@H](CC)CCCC(C)C)C4(C)CCC32)C1.

What is the InChIKey of (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is UOXXBGHQMSVBEH-FRKRCURCSA-N. The full InChI is InChI=1S/C31H54/c1-7-10-23-17-19-30(5)25(21-23)13-14-26-28-16-15-27(31(28,6)20-18-29(26)30)24(8-2)12-9-11-22(3)4/h13,22-24,26-29H,7-12,14-21H2,1-6H3/t23?,24-,26?,27-,28?,29?,30+,31?/m1/s1.

What are the key properties of (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

(10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 426.77 g/mol, XLogP of 9.83, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 145189649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).