3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

C81H132O12 — CID 158306652

About 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (PubChem CID 158306652) has the molecular formula C81H132O12 and a molecular weight of 1308.00 g/mol. Its IUPAC name is 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid.

Molecular Properties

• Compound Name: 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
• PubChem CID: 158306652
• Molecular Formula: C81H132O12
• Molecular Weight: 1308.00 g/mol
• Exact Mass: 1307.03
• IUPAC Name: 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
• SMILES: [2H]C([2H])(CCC(C)C1CCC2C3C(O)C=C4C[C@@]([2H])(O)CC[C@]4(C)C3CC[C@]12C)C(C)C(=O)O.[2H]C1(O)C=C2C[C@@H](O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCC([2H])([2H])C(C)C(=O)O)CCC3C21.[2H]C1(O)C=C2C[C@@]([2H])(O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCC([2H])([2H])C(C)C(=O)O)CCC3C21
• InChI: InChI=1S/3C27H44O4/c3*1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h3*15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t3*16?,17?,19-,20?,21?,22?,23?,24?,26-,27+/m000/s1/i7D2,19D,23D;7D2,23D;7D2,19D
• InChIKey: GNDVMKAJEJZOLY-DCFBWUAVSA-N
• XLogP: 16.27
• TPSA: 233.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1308.00
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?

The IUPAC name of 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid (CID 158306652) is 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid.

What is the SMILES notation for 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?

The canonical SMILES for 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid is [2H]C([2H])(CCC(C)C1CCC2C3C(O)C=C4C[C@@]([2H])(O)CC[C@]4(C)C3CC[C@]12C)C(C)C(=O)O.[2H]C1(O)C=C2C[C@@H](O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCC([2H])([2H])C(C)C(=O)O)CCC3C21.[2H]C1(O)C=C2C[C@@]([2H])(O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCC([2H])([2H])C(C)C(=O)O)CCC3C21.

What is the InChIKey of 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?

The InChIKey is GNDVMKAJEJZOLY-DCFBWUAVSA-N. The full InChI is InChI=1S/3C27H44O4/c3*1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h3*15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t3*16?,17?,19-,20?,21?,22?,23?,24?,26-,27+/m000/s1/i7D2,19D,23D;7D2,23D;7D2,19D.

What are the key properties of 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid?

3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid has a molecular weight of 1308.00 g/mol, XLogP of 16.27, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dideuterio-6-[(3S,7S,10R,13R)-3-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-7-deuterio-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid;3,3-dideuterio-6-[(3S,7S,10R,13R)-3,7-dideuterio-3,7-dihydroxy-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid is sourced from PubChem (CID 158306652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).