1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C21H32O5 — CID 5319041

About 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 5319041) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 5319041
• Molecular Formula: C21H32O5
• Molecular Weight: 364.48 g/mol
• Exact Mass: 364.22
• IUPAC Name: 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)C1CC[C@]2(O)C3(O)CC=C4C[C@@H](O)CCC4(C)C3C[C@@H](O)[C@]12C
• InChI: InChI=1S/C21H32O5/c1-12(22)15-6-9-21(26)19(15,3)17(24)11-16-18(2)7-5-14(23)10-13(18)4-8-20(16,21)25/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15?,16?,17+,18?,19-,20?,21+/m0/s1
• InChIKey: YETBVMVJLDSXHU-CEISZVKISA-N
• XLogP: 1.72
• TPSA: 97.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.48
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 5319041) is 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1CC[C@]2(O)C3(O)CC=C4C[C@@H](O)CCC4(C)C3C[C@@H](O)[C@]12C.

What is the InChIKey of 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is YETBVMVJLDSXHU-CEISZVKISA-N. The full InChI is InChI=1S/C21H32O5/c1-12(22)15-6-9-21(26)19(15,3)17(24)11-16-18(2)7-5-14(23)10-13(18)4-8-20(16,21)25/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15?,16?,17+,18?,19-,20?,21+/m0/s1.

What are the key properties of 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 364.48 g/mol, XLogP of 1.72, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,12R,13S,14R)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 5319041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).