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

C28H48ClO2P — CID 160702940

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

(10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 160702940) has the molecular formula C28H48ClO2P and a molecular weight of 483.12 g/mol. Its IUPAC name is (10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 160702940
• Molecular Formula: C28H48ClO2P
• Molecular Weight: 483.12 g/mol
• Exact Mass: 482.31
• IUPAC Name: (10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(C)(=O)Cl)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C28H48ClO2P/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(31-32(6,29)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20?,22?,23?,24?,25?,26?,27-,28+,32?/m0/s1
• InChIKey: RQVXAEUECGTPGW-OSIACAAUSA-N
• XLogP: 9.47
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.12
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 160702940) is (10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

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

The canonical SMILES for (10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(C)(=O)Cl)CC[C@]4(C)C3CC[C@]12C.

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

The InChIKey is RQVXAEUECGTPGW-OSIACAAUSA-N. The full InChI is InChI=1S/C28H48ClO2P/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(31-32(6,29)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20?,22?,23?,24?,25?,26?,27-,28+,32?/m0/s1.

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

(10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 483.12 g/mol, XLogP of 9.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13R)-3-[chloro(methyl)phosphoryl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 160702940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).