(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one

C26H42O2 — CID 176721058

About (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one

(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one (PubChem CID 176721058) has the molecular formula C26H42O2 and a molecular weight of 388.63 g/mol. Its IUPAC name is (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one.

Molecular Properties

• Compound Name: (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
• PubChem CID: 176721058
• Molecular Formula: C26H42O2
• Molecular Weight: 388.63 g/mol
• Exact Mass: 388.33
• IUPAC Name: (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
• SMILES: [2H]C1([2H])C[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCC(C)=O
• InChI: InChI=1S/C26H42O2/c1-17(6-7-18(2)27)21-10-11-22-20-9-8-19-16-24(3,28)14-15-25(19,4)23(20)12-13-26(21,22)5/h8,17,20-23,28H,6-7,9-16H2,1-5H3/t17-,20+,21-,22+,23+,24+,25+,26-/m1/s1/i10D2
• InChIKey: COFIXGYPTCQMPE-AGNZTTAUSA-N
• XLogP: 6.32
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.63
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
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 (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one?

The IUPAC name of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one (CID 176721058) is (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one.

What is the SMILES notation for (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one?

The canonical SMILES for (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one is [2H]C1([2H])C[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCC(C)=O.

What is the InChIKey of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one?

The InChIKey is COFIXGYPTCQMPE-AGNZTTAUSA-N. The full InChI is InChI=1S/C26H42O2/c1-17(6-7-18(2)27)21-10-11-22-20-9-8-19-16-24(3,28)14-15-25(19,4)23(20)12-13-26(21,22)5/h8,17,20-23,28H,6-7,9-16H2,1-5H3/t17-,20+,21-,22+,23+,24+,25+,26-/m1/s1/i10D2.

What are the key properties of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one?

(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one has a molecular weight of 388.63 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one is sourced from PubChem (CID 176721058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).