[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H52O3 — CID 70183191

About [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 70183191) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 70183191
• Molecular Formula: C30H52O3
• Molecular Weight: 460.74 g/mol
• Exact Mass: 460.39
• IUPAC Name: [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](C)C(C)CO)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C30H52O3/c1-19(21(3)18-31)7-8-20(2)26-11-12-27-25-10-9-23-17-24(33-22(4)32)13-15-29(23,5)28(25)14-16-30(26,27)6/h19-21,23-28,31H,7-18H2,1-6H3/t19-,20-,21?,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1
• InChIKey: RWOFKMSOCDIGSR-GBKXFMBOSA-N
• XLogP: 7.26
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.74
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 70183191) is [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](C)C(C)CO)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is RWOFKMSOCDIGSR-GBKXFMBOSA-N. The full InChI is InChI=1S/C30H52O3/c1-19(21(3)18-31)7-8-20(2)26-11-12-27-25-10-9-23-17-24(33-22(4)32)13-15-29(23,5)28(25)14-16-30(26,27)6/h19-21,23-28,31H,7-18H2,1-6H3/t19-,20-,21?,23?,24?,25+,26-,27+,28+,29+,30-/m1/s1.

What are the key properties of [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 460.74 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 70183191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).