(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione

C19H24O4 — CID 12985712

IUPAC(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O
InChIInChI=1S/C19H24O4/c1-18-6-5-14-12(13(18)2-3-17(18)23)9-16(22)15-8-11(21)4-7-19(14,15)10-20/h8,12-14,20H,2-7,9-10H2,1H3/t12-,13-,14-,18-,19-/m0/s1
InChIKeyFTEXDSIFOKVASF-JELDOXETSA-N
MW316.40 g/mol
LogP2.24
Rot. Bonds1

About (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione

(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione (PubChem CID 12985712) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
PubChem CID12985712
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
SMILESC[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O
InChIInChI=1S/C19H24O4/c1-18-6-5-14-12(13(18)2-3-17(18)23)9-16(22)15-8-11(21)4-7-19(14,15)10-20/h8,12-14,20H,2-7,9-10H2,1H3/t12-,13-,14-,18-,19-/m0/s1
InChIKeyFTEXDSIFOKVASF-JELDOXETSA-N
XLogP2.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione with MolForge

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Related Compounds

acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
(8R,9S,10S,13S,14S)-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 25240601
(8R,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione;hydrate
CID 174354224
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
(8S,9R,10R,13R,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthrene-3,6,16-trione
CID 57440561
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
2,2-bis(hydroxymethyl)propane-1,3-diol;(8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 174798854
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-2,2,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11056619
10,13-dimethyl-17-propan-2-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 76584001
(3S,8R,9S,10S,13S,14S)-3-hydroxy-10-(hydroxymethyl)-6,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70614887

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The IUPAC name of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione (CID 12985712) is (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione.
What is the SMILES notation for (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The canonical SMILES for (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione is C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O.
What is the InChIKey of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The InChIKey is FTEXDSIFOKVASF-JELDOXETSA-N. The full InChI is InChI=1S/C19H24O4/c1-18-6-5-14-12(13(18)2-3-17(18)23)9-16(22)15-8-11(21)4-7-19(14,15)10-20/h8,12-14,20H,2-7,9-10H2,1H3/t12-,13-,14-,18-,19-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione has a molecular weight of 316.40 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione is sourced from PubChem (CID 12985712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).