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

C25H42O4 — CID 155358735

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

[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 155358735) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
• PubChem CID: 155358735
• Molecular Formula: C25H42O4
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.31
• IUPAC Name: [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCO)CC[C@H]3[C@H]12
• InChI: InChI=1S/C25H42O4/c1-15(9-12-26)19-5-6-20-23-21(8-11-25(19,20)4)24(3)10-7-18(28)13-17(24)14-22(23)29-16(2)27/h15,17-23,26,28H,5-14H2,1-4H3/t15-,17+,18-,19-,20+,21+,22+,23+,24+,25-/m1/s1
• InChIKey: NIZYCULBXDENHE-ZOMUENFGSA-N
• XLogP: 4.57
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 155358735) is [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

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

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

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

The InChIKey is NIZYCULBXDENHE-ZOMUENFGSA-N. The full InChI is InChI=1S/C25H42O4/c1-15(9-12-26)19-5-6-20-23-21(8-11-25(19,20)4)24(3)10-7-18(28)13-17(24)14-22(23)29-16(2)27/h15,17-23,26,28H,5-14H2,1-4H3/t15-,17+,18-,19-,20+,21+,22+,23+,24+,25-/m1/s1.

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

[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 406.61 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 155358735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).