(1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one

C35H28O2 — CID 139089483

IUPAC(1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one
SMILESC[C@@]12[C@H]3C(=O)[C@H]4C(c5ccccc5)=C(c5ccccc5)[C@]1(O)[C@@]4(C)c1ccccc1[C@]32c1ccccc1
InChIInChI=1S/C35H28O2/c1-32-25-20-12-13-21-26(25)34(24-18-10-5-11-19-24)31-30(36)29(32)27(22-14-6-3-7-15-22)28(23-16-8-4-9-17-23)35(32,37)33(31,34)2/h3-21,29,31,37H,1-2H3/t29-,31-,32+,33+,34-,35+/m1/s1
InChIKeyWBKLNCZUZBSWPX-NCAMPDDHSA-N
MW480.61 g/mol
LogP6.43
Rot. Bonds3

About (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one

(1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one (PubChem CID 139089483) has the molecular formula C35H28O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one.

Molecular Properties

Compound Name(1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one
PubChem CID139089483
Molecular FormulaC35H28O2
Molecular Weight480.61 g/mol
Exact Mass480.21
IUPAC Name(1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one
SMILESC[C@@]12[C@H]3C(=O)[C@H]4C(c5ccccc5)=C(c5ccccc5)[C@]1(O)[C@@]4(C)c1ccccc1[C@]32c1ccccc1
InChIInChI=1S/C35H28O2/c1-32-25-20-12-13-21-26(25)34(24-18-10-5-11-19-24)31-30(36)29(32)27(22-14-6-3-7-15-22)28(23-16-8-4-9-17-23)35(32,37)33(31,34)2/h3-21,29,31,37H,1-2H3/t29-,31-,32+,33+,34-,35+/m1/s1
InChIKeyWBKLNCZUZBSWPX-NCAMPDDHSA-N
XLogP6.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one?
The IUPAC name of (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one (CID 139089483) is (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one.
What is the SMILES notation for (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one?
The canonical SMILES for (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one is C[C@@]12[C@H]3C(=O)[C@H]4C(c5ccccc5)=C(c5ccccc5)[C@]1(O)[C@@]4(C)c1ccccc1[C@]32c1ccccc1.
What is the InChIKey of (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one?
The InChIKey is WBKLNCZUZBSWPX-NCAMPDDHSA-N. The full InChI is InChI=1S/C35H28O2/c1-32-25-20-12-13-21-26(25)34(24-18-10-5-11-19-24)31-30(36)29(32)27(22-14-6-3-7-15-22)28(23-16-8-4-9-17-23)35(32,37)33(31,34)2/h3-21,29,31,37H,1-2H3/t29-,31-,32+,33+,34-,35+/m1/s1.
What are the key properties of (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one?
(1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one has a molecular weight of 480.61 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,10S,11S,13S)-1-hydroxy-2,10-dimethyl-9,14,15-triphenylpentacyclo[8.5.0.02,13.03,8.09,11]pentadeca-3,5,7,14-tetraen-12-one is sourced from PubChem (CID 139089483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).