phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone

C25H28O4 — CID 154085051

IUPACphenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone
SMILESC[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2(O)C(=O)c1ccccc1
InChIInChI=1S/C25H28O4/c1-24-13-11-17-16-9-10-21(26)22(27)19(16)8-7-18(17)20(24)12-14-25(24,29)23(28)15-5-3-2-4-6-15/h2-6,9-10,17-18,20,26-27,29H,7-8,11-14H2,1H3/t17-,18-,20+,24+,25?/m1/s1
InChIKeyABRKGKFHCKUPAK-RQRSXAAPSA-N
MW392.50 g/mol
LogP4.57
Rot. Bonds2

About phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone

phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone (PubChem CID 154085051) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone.

Molecular Properties

Compound Namephenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone
PubChem CID154085051
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Namephenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone
SMILESC[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2(O)C(=O)c1ccccc1
InChIInChI=1S/C25H28O4/c1-24-13-11-17-16-9-10-21(26)22(27)19(16)8-7-18(17)20(24)12-14-25(24,29)23(28)15-5-3-2-4-6-15/h2-6,9-10,17-18,20,26-27,29H,7-8,11-14H2,1H3/t17-,18-,20+,24+,25?/m1/s1
InChIKeyABRKGKFHCKUPAK-RQRSXAAPSA-N
XLogP4.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone?
The IUPAC name of phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone (CID 154085051) is phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone.
What is the SMILES notation for phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone?
The canonical SMILES for phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone is C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2(O)C(=O)c1ccccc1.
What is the InChIKey of phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone?
The InChIKey is ABRKGKFHCKUPAK-RQRSXAAPSA-N. The full InChI is InChI=1S/C25H28O4/c1-24-13-11-17-16-9-10-21(26)22(27)19(16)8-7-18(17)20(24)12-14-25(24,29)23(28)15-5-3-2-4-6-15/h2-6,9-10,17-18,20,26-27,29H,7-8,11-14H2,1H3/t17-,18-,20+,24+,25?/m1/s1.
What are the key properties of phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone?
phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone has a molecular weight of 392.50 g/mol, XLogP of 4.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(8R,9S,13S,14S)-3,4,17-trihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanone is sourced from PubChem (CID 154085051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).