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

C20H28O3 — CID 154270567

IUPAC(8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@]12CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)C[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C20H28O3/c1-18-9-7-13(21)10-12(18)6-8-19(2)15-4-5-16(23)20(15,3)11-14(22)17(18)19/h10,14-15,17,22H,4-9,11H2,1-3H3/t14-,15-,17+,18-,19-,20-/m0/s1
InChIKeyNCRVHVJMTACUNJ-GECNCUIPSA-N
MW316.44 g/mol
LogP3.45
Rot. Bonds

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

(8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 154270567) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID154270567
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@]12CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)C[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C20H28O3/c1-18-9-7-13(21)10-12(18)6-8-19(2)15-4-5-16(23)20(15,3)11-14(22)17(18)19/h10,14-15,17,22H,4-9,11H2,1-3H3/t14-,15-,17+,18-,19-,20-/m0/s1
InChIKeyNCRVHVJMTACUNJ-GECNCUIPSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67122222
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-8,10,13-trimethyl-3-oxo-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 66545298
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(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
(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
(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;(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67894863
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
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,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 154270567) is (8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@@]12CCC3=CC(=O)CC[C@]3(C)[C@H]1[C@@H](O)C[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of (8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is NCRVHVJMTACUNJ-GECNCUIPSA-N. The full InChI is InChI=1S/C20H28O3/c1-18-9-7-13(21)10-12(18)6-8-19(2)15-4-5-16(23)20(15,3)11-14(22)17(18)19/h10,14-15,17,22H,4-9,11H2,1-3H3/t14-,15-,17+,18-,19-,20-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 316.44 g/mol, XLogP of 3.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 154270567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).