(5R)-5-[(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]oxolan-2-one

C26H38O3 — CID 163019413

IUPAC(5R)-5-[(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]oxolan-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@H]5CCC(=O)O5)CC[C@]4(C)C3=CC[C@@H]12
InChIInChI=1S/C26H38O3/c1-23(2)20-8-6-17-16(24(20,3)13-12-21(23)27)10-14-26(5)18(11-15-25(17,26)4)19-7-9-22(28)29-19/h6,16,18-20H,7-15H2,1-5H3/t16-,18+,19+,20-,24+,25+,26-/m0/s1
InChIKeyQQMFCXFZOFUBMP-SPYQWDSDSA-N
MW398.59 g/mol
LogP5.87
Rot. Bonds1

About (5R)-5-[(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]oxolan-2-one

(5R)-5-[(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]oxolan-2-one (PubChem CID 163019413) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (5R)-5-[(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]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(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]oxolan-2-one
PubChem CID163019413
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(5R)-5-[(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]oxolan-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@H]5CCC(=O)O5)CC[C@]4(C)C3=CC[C@@H]12
InChIInChI=1S/C26H38O3/c1-23(2)20-8-6-17-16(24(20,3)13-12-21(23)27)10-14-26(5)18(11-15-25(17,26)4)19-7-9-22(28)29-19/h6,16,18-20H,7-15H2,1-5H3/t16-,18+,19+,20-,24+,25+,26-/m0/s1
InChIKeyQQMFCXFZOFUBMP-SPYQWDSDSA-N
XLogP5.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-5-[(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]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(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]oxolan-2-one?
The IUPAC name of (5R)-5-[(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]oxolan-2-one (CID 163019413) is (5R)-5-[(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]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(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]oxolan-2-one?
The canonical SMILES for (5R)-5-[(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]oxolan-2-one is CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@H]5CCC(=O)O5)CC[C@]4(C)C3=CC[C@@H]12.
What is the InChIKey of (5R)-5-[(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]oxolan-2-one?
The InChIKey is QQMFCXFZOFUBMP-SPYQWDSDSA-N. The full InChI is InChI=1S/C26H38O3/c1-23(2)20-8-6-17-16(24(20,3)13-12-21(23)27)10-14-26(5)18(11-15-25(17,26)4)19-7-9-22(28)29-19/h6,16,18-20H,7-15H2,1-5H3/t16-,18+,19+,20-,24+,25+,26-/m0/s1.
What are the key properties of (5R)-5-[(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]oxolan-2-one?
(5R)-5-[(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]oxolan-2-one has a molecular weight of 398.59 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(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]oxolan-2-one is sourced from PubChem (CID 163019413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).