(3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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

C39H57O3P — CID 102162046

About (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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

(3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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 (PubChem CID 102162046) has the molecular formula C39H57O3P and a molecular weight of 604.86 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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
• PubChem CID: 102162046
• Molecular Formula: C39H57O3P
• Molecular Weight: 604.86 g/mol
• Exact Mass: 604.40
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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
• SMILES: CCOP(=O)(O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)c1ccc2ccccc2c1
• InChI: InChI=1S/C39H57O3P/c1-7-41-43(40,33-17-15-29-13-8-9-14-30(29)25-33)42-32-21-23-38(5)31(26-32)16-18-34-36-20-19-35(28(4)12-10-11-27(2)3)39(36,6)24-22-37(34)38/h8-9,13-17,25,27-28,32,34-37H,7,10-12,18-24,26H2,1-6H3/t28-,32+,34+,35-,36+,37+,38+,39-,43?/m1/s1
• InChIKey: IOASZYNAGOCDNB-XSKVXNTKSA-N
• XLogP: 11.12
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.86
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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 (CID 102162046) is (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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.

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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 is CCOP(=O)(O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1)c1ccc2ccccc2c1.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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?

The InChIKey is IOASZYNAGOCDNB-XSKVXNTKSA-N. The full InChI is InChI=1S/C39H57O3P/c1-7-41-43(40,33-17-15-29-13-8-9-14-30(29)25-33)42-32-21-23-38(5)31(26-32)16-18-34-36-20-19-35(28(4)12-10-11-27(2)3)39(36,6)24-22-37(34)38/h8-9,13-17,25,27-28,32,34-37H,7,10-12,18-24,26H2,1-6H3/t28-,32+,34+,35-,36+,37+,38+,39-,43?/m1/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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?

(3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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 has a molecular weight of 604.86 g/mol, XLogP of 11.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-3-[ethoxy(naphthalen-2-yl)phosphoryl]oxy-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 is sourced from PubChem (CID 102162046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).