(4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

C23H36O6 — CID 46872818

IUPAC(4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESC[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@]3(O)COC(=O)C3)CC[C@]12O
InChIInChI=1S/C23H36O6/c1-19-7-3-14(24)11-22(19,27)9-5-16-15(19)4-8-20(2)17(6-10-23(16,20)28)21(26)12-18(25)29-13-21/h14-17,24,26-28H,3-13H2,1-2H3/t14-,15-,16+,17-,19+,20+,21+,22-,23-/m0/s1
InChIKeyZLVFJNWHRCVCMX-PZLUUTJLSA-N
MW408.54 g/mol
LogP1.91
Rot. Bonds1

About (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

(4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 46872818) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
PubChem CID46872818
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name(4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILESC[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@]3(O)COC(=O)C3)CC[C@]12O
InChIInChI=1S/C23H36O6/c1-19-7-3-14(24)11-22(19,27)9-5-16-15(19)4-8-20(2)17(6-10-23(16,20)28)21(26)12-18(25)29-13-21/h14-17,24,26-28H,3-13H2,1-2H3/t14-,15-,16+,17-,19+,20+,21+,22-,23-/m0/s1
InChIKeyZLVFJNWHRCVCMX-PZLUUTJLSA-N
XLogP1.91
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The IUPAC name of (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 46872818) is (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.
What is the SMILES notation for (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The canonical SMILES for (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@]3(O)COC(=O)C3)CC[C@]12O.
What is the InChIKey of (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
The InChIKey is ZLVFJNWHRCVCMX-PZLUUTJLSA-N. The full InChI is InChI=1S/C23H36O6/c1-19-7-3-14(24)11-22(19,27)9-5-16-15(19)4-8-20(2)17(6-10-23(16,20)28)21(26)12-18(25)29-13-21/h14-17,24,26-28H,3-13H2,1-2H3/t14-,15-,16+,17-,19+,20+,21+,22-,23-/m0/s1.
What are the key properties of (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?
(4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 408.54 g/mol, XLogP of 1.91, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 46872818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).