(2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal

C23H31O3P — CID 176764055

About (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal

(2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal (PubChem CID 176764055) has the molecular formula C23H31O3P and a molecular weight of 386.47 g/mol. Its IUPAC name is (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal.

Molecular Properties

• Compound Name: (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal
• PubChem CID: 176764055
• Molecular Formula: C23H31O3P
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.20
• IUPAC Name: (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal
• SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(C=O)OC#P
• InChI: InChI=1S/C23H31O3P/c1-21-10-8-16(25)12-15(21)4-5-17-18-6-7-20(23(3,13-24)26-14-27)22(18,2)11-9-19(17)21/h4,8,10,13,16-20,25H,5-7,9,11-12H2,1-3H3/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1
• InChIKey: HNUQHNBZYCXIGU-FTQGCKHGSA-N
• XLogP: 5.00
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal?

The IUPAC name of (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal (CID 176764055) is (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal.

What is the SMILES notation for (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal?

The canonical SMILES for (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(C=O)OC#P.

What is the InChIKey of (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal?

The InChIKey is HNUQHNBZYCXIGU-FTQGCKHGSA-N. The full InChI is InChI=1S/C23H31O3P/c1-21-10-8-16(25)12-15(21)4-5-17-18-6-7-20(23(3,13-24)26-14-27)22(18,2)11-9-19(17)21/h4,8,10,13,16-20,25H,5-7,9,11-12H2,1-3H3/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1.

What are the key properties of (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal?

(2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal has a molecular weight of 386.47 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-yl]-2-(phosphanylidynemethoxy)propanal is sourced from PubChem (CID 176764055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).