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

C28H50 — CID 142279133

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

10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane (PubChem CID 142279133) has the molecular formula C28H50 and a molecular weight of 386.71 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane
• PubChem CID: 142279133
• Molecular Formula: C28H50
• Molecular Weight: 386.71 g/mol
• Exact Mass: 386.39
• IUPAC Name: 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane
• SMILES: C.CC(C)CCC[C@@H](C)C1CCC2C3CC=C4CCCCC4(C)C3CCC21C
• InChI: InChI=1S/C27H46.CH4/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5;/h12,19-20,22-25H,6-11,13-18H2,1-5H3;1H4/t20-,22?,23?,24?,25?,26?,27?;/m1./s1
• InChIKey: SJZFQWFHKBGMKU-KSSXBVLQSA-N
• XLogP: 9.05
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.71
LogP ≤ 5	9.05
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 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane?

The IUPAC name of 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane (CID 142279133) is 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane.

What is the SMILES notation for 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane?

The canonical SMILES for 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane is C.CC(C)CCC[C@@H](C)C1CCC2C3CC=C4CCCCC4(C)C3CCC21C.

What is the InChIKey of 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane?

The InChIKey is SJZFQWFHKBGMKU-KSSXBVLQSA-N. The full InChI is InChI=1S/C27H46.CH4/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5;/h12,19-20,22-25H,6-11,13-18H2,1-5H3;1H4/t20-,22?,23?,24?,25?,26?,27?;/m1./s1.

What are the key properties of 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane?

10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane has a molecular weight of 386.71 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane is sourced from PubChem (CID 142279133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).