[(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium

C22H29NO4P+ — CID 67830250

About [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium

[(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium (PubChem CID 67830250) has the molecular formula C22H29NO4P+ and a molecular weight of 402.45 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium
• PubChem CID: 67830250
• Molecular Formula: C22H29NO4P+
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.18
• IUPAC Name: [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium
• SMILES: CC(=O)OC1(C#N)CC[C@H]2[C@@H]3CC=C4C=C([P+](=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C22H28NO4P/c1-14(24)27-22(13-23)11-8-19-17-5-4-15-12-16(28(25)26)6-9-20(15,2)18(17)7-10-21(19,22)3/h4,12,17-19H,5-11H2,1-3H3/p+1/t17-,18-,19+,20+,21+,22?/m1/s1
• InChIKey: VCLDVPQJLWSUCI-YTFGSMCFSA-O
• XLogP: 5.00
• TPSA: 87.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium?

The IUPAC name of [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium (CID 67830250) is [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium.

What is the SMILES notation for [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium?

The canonical SMILES for [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium is CC(=O)OC1(C#N)CC[C@H]2[C@@H]3CC=C4C=C([P+](=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium?

The InChIKey is VCLDVPQJLWSUCI-YTFGSMCFSA-O. The full InChI is InChI=1S/C22H28NO4P/c1-14(24)27-22(13-23)11-8-19-17-5-4-15-12-16(28(25)26)6-9-20(15,2)18(17)7-10-21(19,22)3/h4,12,17-19H,5-11H2,1-3H3/p+1/t17-,18-,19+,20+,21+,22?/m1/s1.

What are the key properties of [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium?

[(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium has a molecular weight of 402.45 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10R,13S,14S)-17-acetyloxy-17-cyano-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]-hydroxy-oxophosphanium is sourced from PubChem (CID 67830250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).