(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione

C18H20O4 — CID 154289934

IUPAC(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C(=O)C(=O)C2O
InChIInChI=1S/C18H20O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-14,17,19,22H,2,4,6-7H2,1H3/t12-,13-,14-,17?,18+/m1/s1
InChIKeyFEPWSWWXZZQSAS-DEZYCOFESA-N
MW300.35 g/mol
LogP1.97
Rot. Bonds

About (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione

(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione (PubChem CID 154289934) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione
PubChem CID154289934
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C(=O)C(=O)C2O
InChIInChI=1S/C18H20O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-14,17,19,22H,2,4,6-7H2,1H3/t12-,13-,14-,17?,18+/m1/s1
InChIKeyFEPWSWWXZZQSAS-DEZYCOFESA-N
XLogP1.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione with MolForge

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Related Compounds

(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-one
CID 22294729
(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
ethane;13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 166485088
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14S,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione?
The IUPAC name of (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione (CID 154289934) is (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione.
What is the SMILES notation for (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione?
The canonical SMILES for (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C(=O)C(=O)C2O.
What is the InChIKey of (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione?
The InChIKey is FEPWSWWXZZQSAS-DEZYCOFESA-N. The full InChI is InChI=1S/C18H20O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-14,17,19,22H,2,4,6-7H2,1H3/t12-,13-,14-,17?,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione?
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione has a molecular weight of 300.35 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthrene-15,16-dione is sourced from PubChem (CID 154289934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).