[(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

C32H54O5 — CID 162896739

About [(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

[(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 162896739) has the molecular formula C32H54O5 and a molecular weight of 518.78 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
• PubChem CID: 162896739
• Molecular Formula: C32H54O5
• Molecular Weight: 518.78 g/mol
• Exact Mass: 518.40
• IUPAC Name: [(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@@]2(C)[C@]2(C)CC[C@](O)([C@@](C)(O)CCC=C(C)C)[C@@H]12
• InChI: InChI=1S/C32H54O5/c1-20(2)11-10-14-31(9,35)32(36)18-17-30(8)26(32)22(37-21(3)33)19-24-28(6)15-13-25(34)27(4,5)23(28)12-16-29(24,30)7/h11,22-26,34-36H,10,12-19H2,1-9H3/t22-,23-,24-,25-,26+,28+,29-,30-,31+,32-/m1/s1
• InChIKey: OKFUMXYKQQZGEL-ORUFPOAGSA-N
• XLogP: 6.19
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.78
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate (CID 162896739) is [(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate.

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

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

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

The InChIKey is OKFUMXYKQQZGEL-ORUFPOAGSA-N. The full InChI is InChI=1S/C32H54O5/c1-20(2)11-10-14-31(9,35)32(36)18-17-30(8)26(32)22(37-21(3)33)19-24-28(6)15-13-25(34)27(4,5)23(28)12-16-29(24,30)7/h11,22-26,34-36H,10,12-19H2,1-9H3/t22-,23-,24-,25-,26+,28+,29-,30-,31+,32-/m1/s1.

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

[(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 518.78 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,8R,9R,10R,12R,13R,14R,17R)-3,17-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 162896739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).