3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

C19H30O4 — CID 4640333

IUPAC3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESCC12CC(=O)C3C(C(O)CC4CC(O)CCC43C)C1CC(O)C2
InChIInChI=1S/C19H30O4/c1-18-8-12(21)7-13(18)16-14(22)6-10-5-11(20)3-4-19(10,2)17(16)15(23)9-18/h10-14,16-17,20-22H,3-9H2,1-2H3
InChIKeyIQWPIVUYONOUOY-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.90
Rot. Bonds

About 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 4640333) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
PubChem CID4640333
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESCC12CC(=O)C3C(C(O)CC4CC(O)CCC43C)C1CC(O)C2
InChIInChI=1S/C19H30O4/c1-18-8-12(21)7-13(18)16-14(22)6-10-5-11(20)3-4-19(10,2)17(16)15(23)9-18/h10-14,16-17,20-22H,3-9H2,1-2H3
InChIKeyIQWPIVUYONOUOY-UHFFFAOYSA-N
XLogP1.90
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

(3R,5S,8R,9R,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125028164
(5S,8S,9S,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 99574175
(5S,8R,9R,10S,13S,14S,16S)-16-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 125028185
(3R,5R,8S,9S,10R,13R,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125035982
(3R,5R,8R,9R,10R,13R,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028269
(3R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 139309452
(3R,5R,7R,8S,9R,10S,13S,14S)-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 125028379
(3R,5R,8S,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 58857085
(3R,5R,8R,9R,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124909931
(3R,5R,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 22294396
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
(2S,4aR,4bS,6aR,8R,10aS,10bS,12aR)-2,8-dihydroxy-10a,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,12-tetradecahydrochrysene-1,11-dione
CID 93233001

Frequently Asked Questions

What is the IUPAC name of 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 4640333) is 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is CC12CC(=O)C3C(C(O)CC4CC(O)CCC43C)C1CC(O)C2.
What is the InChIKey of 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is IQWPIVUYONOUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-18-8-12(21)7-13(18)16-14(22)6-10-5-11(20)3-4-19(10,2)17(16)15(23)9-18/h10-14,16-17,20-22H,3-9H2,1-2H3.
What are the key properties of 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 322.45 g/mol, XLogP of 1.90, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 4640333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).