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

C26H36O3 — CID 162898059

IUPAC(4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@H]5COC(=O)C5)CC[C@]4(C)C3=CC[C@@H]12
InChIInChI=1S/C26H36O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,10-11,16-18,20H,7-9,12-15H2,1-5H3/t16-,17+,18+,20+,24-,25+,26-/m1/s1
InChIKeyWUBUECYUBZMXMP-APSMHXCZSA-N
MW396.57 g/mol
LogP5.50
Rot. Bonds1

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

(4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 162898059) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
PubChem CID162898059
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESCC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@H]5COC(=O)C5)CC[C@]4(C)C3=CC[C@@H]12
InChIInChI=1S/C26H36O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,10-11,16-18,20H,7-9,12-15H2,1-5H3/t16-,17+,18+,20+,24-,25+,26-/m1/s1
InChIKeyWUBUECYUBZMXMP-APSMHXCZSA-N
XLogP5.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The IUPAC name of (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 162898059) is (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The canonical SMILES for (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one is CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@H]5COC(=O)C5)CC[C@]4(C)C3=CC[C@@H]12.
What is the InChIKey of (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The InChIKey is WUBUECYUBZMXMP-APSMHXCZSA-N. The full InChI is InChI=1S/C26H36O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,10-11,16-18,20H,7-9,12-15H2,1-5H3/t16-,17+,18+,20+,24-,25+,26-/m1/s1.
What are the key properties of (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one?
(4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 396.57 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 162898059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).