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

C30H46O5 — CID 162923953

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

(3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one (PubChem CID 162923953) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is (3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one.

Molecular Properties

• Compound Name: (3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one
• PubChem CID: 162923953
• Molecular Formula: C30H46O5
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.33
• IUPAC Name: (3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one
• SMILES: CC(C)(O)[C@@H]1OC(=O)[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C[C@@H]1O
• InChI: InChI=1S/C30H46O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)32)11-15-29(6)18(10-14-30(20,29)7)17-16-21(31)24(27(3,4)34)35-25(17)33/h8,17-19,21-22,24,31,34H,9-16H2,1-7H3/t17-,18-,19-,21-,22-,24+,28+,29-,30+/m0/s1
• InChIKey: FETWNCVEDICHBN-DQAXNKCTSA-N
• XLogP: 5.22
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
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 (3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one?

The IUPAC name of (3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one (CID 162923953) is (3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one.

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

The canonical SMILES for (3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one is CC(C)(O)[C@@H]1OC(=O)[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)C[C@@H]1O.

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

The InChIKey is FETWNCVEDICHBN-DQAXNKCTSA-N. The full InChI is InChI=1S/C30H46O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)32)11-15-29(6)18(10-14-30(20,29)7)17-16-21(31)24(27(3,4)34)35-25(17)33/h8,17-19,21-22,24,31,34H,9-16H2,1-7H3/t17-,18-,19-,21-,22-,24+,28+,29-,30+/m0/s1.

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

(3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one has a molecular weight of 486.69 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)-3-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxan-2-one is sourced from PubChem (CID 162923953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).