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

C32H52O3 — CID 91668425

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

[(3S,5R,8R,9R,10R,13R,14R,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 91668425) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10R,13R,14R,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9R,10R,13R,14R,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 91668425
• Molecular Formula: C32H52O3
• Molecular Weight: 484.77 g/mol
• Exact Mass: 484.39
• IUPAC Name: [(3S,5R,8R,9R,10R,13R,14R,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: C=C(C)C(O)CCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C32H52O3/c1-20(2)25(34)12-10-21(3)23-14-18-31(8)24(23)11-13-27-30(7)17-16-28(35-22(4)33)29(5,6)26(30)15-19-32(27,31)9/h23-28,34H,1,3,10-19H2,2,4-9H3/t23-,24-,25?,26+,27-,28+,30+,31-,32-/m1/s1
• InChIKey: JQZGFSMFYISVKP-MSFIPKIASA-N
• XLogP: 7.88
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.77
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,5R,8R,9R,10R,13R,14R,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 91668425) is [(3S,5R,8R,9R,10R,13R,14R,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

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

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

The InChIKey is JQZGFSMFYISVKP-MSFIPKIASA-N. The full InChI is InChI=1S/C32H52O3/c1-20(2)25(34)12-10-21(3)23-14-18-31(8)24(23)11-13-27-30(7)17-16-28(35-22(4)33)29(5,6)26(30)15-19-32(27,31)9/h23-28,34H,1,3,10-19H2,2,4-9H3/t23-,24-,25?,26+,27-,28+,30+,31-,32-/m1/s1.

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

[(3S,5R,8R,9R,10R,13R,14R,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 484.77 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9R,10R,13R,14R,17S)-17-(5-hydroxy-6-methylhepta-1,6-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 91668425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).