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

C27H44ClNO2 — CID 11834643

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

(3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 11834643) has the molecular formula C27H44ClNO2 and a molecular weight of 450.11 g/mol. Its IUPAC name is (3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 11834643
• Molecular Formula: C27H44ClNO2
• Molecular Weight: 450.11 g/mol
• Exact Mass: 449.31
• IUPAC Name: (3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCCC(C)C1CCC2C3CC([N+](=O)[O-])=C4C[C@@H](Cl)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H44ClNO2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29(30)31)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-23H,6-16H2,1-5H3/t18?,19-,20?,21?,22?,23?,26?,27?/m0/s1
• InChIKey: AARKHEFUGCKAGW-UKJUDFHYSA-N
• XLogP: 8.24
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.11
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 11834643) is (3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for (3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)C1CCC2C3CC([N+](=O)[O-])=C4C[C@@H](Cl)CCC4(C)C3CCC12C.

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

The InChIKey is AARKHEFUGCKAGW-UKJUDFHYSA-N. The full InChI is InChI=1S/C27H44ClNO2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29(30)31)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-23H,6-16H2,1-5H3/t18?,19-,20?,21?,22?,23?,26?,27?/m0/s1.

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

(3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 450.11 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 11834643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).