3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C19H24O4 — CID 624475

IUPAC3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCc1cc(O)cc2c1C1CCC3(C)C(=O)CCC3C1C(O)C2O
InChIInChI=1S/C19H24O4/c1-9-7-10(20)8-12-15(9)11-5-6-19(2)13(3-4-14(19)21)16(11)18(23)17(12)22/h7-8,11,13,16-18,20,22-23H,3-6H2,1-2H3
InChIKeyALMITNPJAQXIPS-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.59
Rot. Bonds

About 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 624475) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID624475
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCc1cc(O)cc2c1C1CCC3(C)C(=O)CCC3C1C(O)C2O
InChIInChI=1S/C19H24O4/c1-9-7-10(20)8-12-15(9)11-5-6-19(2)13(3-4-14(19)21)16(11)18(23)17(12)22/h7-8,11,13,16-18,20,22-23H,3-6H2,1-2H3
InChIKeyALMITNPJAQXIPS-UHFFFAOYSA-N
XLogP2.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(3S,5R,7R,8S,9S,10S,13S,14S)-1-bromo-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 70211070
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
3-methoxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 626871
3-hydroxy-6,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 143906778
(8R,9R,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione
CID 139026149
(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione
CID 22295748
(8S,9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11890566
(8S,9S,13R,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-one
CID 11861310
bis(rhodium);(13S)-2,3,13-trimethyl-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-id-17-one
CID 59985754
disodium;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;sulfate
CID 67173309

Frequently Asked Questions

What is the IUPAC name of 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 624475) is 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is Cc1cc(O)cc2c1C1CCC3(C)C(=O)CCC3C1C(O)C2O.
What is the InChIKey of 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ALMITNPJAQXIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-9-7-10(20)8-12-15(9)11-5-6-19(2)13(3-4-14(19)21)16(11)18(23)17(12)22/h7-8,11,13,16-18,20,22-23H,3-6H2,1-2H3.
What are the key properties of 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 316.40 g/mol, XLogP of 2.59, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trihydroxy-1,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 624475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).