(5S)-5-methoxy-4-[(5R,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]oxolan-2-one

C27H40O4 — CID 50907174

About (5S)-5-methoxy-4-[(5R,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]oxolan-2-one

(5S)-5-methoxy-4-[(5R,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]oxolan-2-one (PubChem CID 50907174) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is (5S)-5-methoxy-4-[(5R,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]oxolan-2-one.

Molecular Properties

• Compound Name: (5S)-5-methoxy-4-[(5R,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]oxolan-2-one
• PubChem CID: 50907174
• Molecular Formula: C27H40O4
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: (5S)-5-methoxy-4-[(5R,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]oxolan-2-one
• SMILES: CO[C@H]1OC(=O)CC1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C
• InChI: InChI=1S/C27H40O4/c1-24(2)20-8-7-19-18(25(20,3)12-11-21(24)28)10-14-26(4)17(9-13-27(19,26)5)16-15-22(29)31-23(16)30-6/h7,16-18,20,23H,8-15H2,1-6H3/t16?,17-,18?,20-,23-,25+,26-,27+/m0/s1
• InChIKey: XFNPHQKEXAQLKO-DEEIYWRQSA-N
• XLogP: 5.70
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methoxy-4-[(5R,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]oxolan-2-one?

The IUPAC name of (5S)-5-methoxy-4-[(5R,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]oxolan-2-one (CID 50907174) is (5S)-5-methoxy-4-[(5R,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]oxolan-2-one.

What is the SMILES notation for (5S)-5-methoxy-4-[(5R,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]oxolan-2-one?

The canonical SMILES for (5S)-5-methoxy-4-[(5R,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]oxolan-2-one is CO[C@H]1OC(=O)CC1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C.

What is the InChIKey of (5S)-5-methoxy-4-[(5R,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]oxolan-2-one?

The InChIKey is XFNPHQKEXAQLKO-DEEIYWRQSA-N. The full InChI is InChI=1S/C27H40O4/c1-24(2)20-8-7-19-18(25(20,3)12-11-21(24)28)10-14-26(4)17(9-13-27(19,26)5)16-15-22(29)31-23(16)30-6/h7,16-18,20,23H,8-15H2,1-6H3/t16?,17-,18?,20-,23-,25+,26-,27+/m0/s1.

What are the key properties of (5S)-5-methoxy-4-[(5R,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]oxolan-2-one?

(5S)-5-methoxy-4-[(5R,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]oxolan-2-one has a molecular weight of 428.61 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-methoxy-4-[(5R,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]oxolan-2-one is sourced from PubChem (CID 50907174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).