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

C31H52O3 — CID 162856607

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

(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162856607) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 162856607
• Molecular Formula: C31H52O3
• Molecular Weight: 472.75 g/mol
• Exact Mass: 472.39
• IUPAC Name: (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(C)(O)C=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C31H52O3/c1-26(2,33)16-9-10-17-31(8,34)22-13-19-29(6)21(22)11-12-24-28(5)18-15-25(32)27(3,4)23(28)14-20-30(24,29)7/h9,16,21-24,33-34H,10-15,17-20H2,1-8H3/t21-,22+,23+,24-,28+,29-,30-,31+/m1/s1
• InChIKey: JNFPBYRTIMWVMA-LZNQQYLFSA-N
• XLogP: 7.10
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.75
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
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 (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 162856607) is (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

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

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

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

The InChIKey is JNFPBYRTIMWVMA-LZNQQYLFSA-N. The full InChI is InChI=1S/C31H52O3/c1-26(2,33)16-9-10-17-31(8,34)22-13-19-29(6)21(22)11-12-24-28(5)18-15-25(32)27(3,4)23(28)14-20-30(24,29)7/h9,16,21-24,33-34H,10-15,17-20H2,1-8H3/t21-,22+,23+,24-,28+,29-,30-,31+/m1/s1.

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

(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 472.75 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-7-methyloct-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162856607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).