(5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C30H48O4 — CID 50900150

About (5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 50900150) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 50900150
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: (5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C=C(C)C(CC[C@@H](C)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)OO
• InChI: InChI=1S/C30H48O4/c1-18(2)23(34-33)11-9-19(3)26-22(31)17-30(8)21-10-12-24-27(4,5)25(32)14-15-28(24,6)20(21)13-16-29(26,30)7/h10,19-20,22-24,26,31,33H,1,9,11-17H2,2-8H3/t19-,20+,22+,23?,24+,26-,28-,29+,30-/m1/s1
• InChIKey: GMYOLHJETWNFPY-UUKLBSCWSA-N
• XLogP: 6.98
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 50900150) is (5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is C=C(C)C(CC[C@@H](C)[C@@H]1[C@@H](O)C[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C)OO.

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

The InChIKey is GMYOLHJETWNFPY-UUKLBSCWSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(2)23(34-33)11-9-19(3)26-22(31)17-30(8)21-10-12-24-27(4,5)25(32)14-15-28(24,6)20(21)13-16-29(26,30)7/h10,19-20,22-24,26,31,33H,1,9,11-17H2,2-8H3/t19-,20+,22+,23?,24+,26-,28-,29+,30-/m1/s1.

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

(5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 472.71 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,9R,10R,13S,14S,16S,17S)-17-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-16-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 50900150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).