(6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

C24H34O2 — CID 145224577

About (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

(6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 145224577) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 145224577
• Molecular Formula: C24H34O2
• Molecular Weight: 354.53 g/mol
• Exact Mass: 354.26
• IUPAC Name: (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: CC(C)O[C@]1(C)CCC2C3C[C@H](C)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C
• InChI: InChI=1S/C24H34O2/c1-15(2)26-24(6)12-9-20-18-13-16(3)21-14-17(25)7-10-22(21,4)19(18)8-11-23(20,24)5/h7-8,10,14-16,18,20H,9,11-13H2,1-6H3/t16-,18?,20?,22+,23-,24+/m0/s1
• InChIKey: DCFVCOHKLNRIDH-KGCWEAHRSA-N
• XLogP: 5.64
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.53
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 145224577) is (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is CC(C)O[C@]1(C)CCC2C3C[C@H](C)C4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C.

What is the InChIKey of (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

The InChIKey is DCFVCOHKLNRIDH-KGCWEAHRSA-N. The full InChI is InChI=1S/C24H34O2/c1-15(2)26-24(6)12-9-20-18-13-16(3)21-14-17(25)7-10-22(21,4)19(18)8-11-23(20,24)5/h7-8,10,14-16,18,20H,9,11-13H2,1-6H3/t16-,18?,20?,22+,23-,24+/m0/s1.

What are the key properties of (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?

(6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 354.53 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,10R,13S,17R)-6,10,13,17-tetramethyl-17-propan-2-yloxy-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 145224577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).