(11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one

C40H54O2 — CID 161134095

IUPAC(11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
SMILESCc1ccc2c(c1)CCC1C2C(=O)C[C@@]2(C)C1CC[C@@H]2C.Cc1ccc2c(c1)CCC1C2[C@H](O)C[C@@]2(C)C1CC[C@@H]2C
InChIInChI=1S/C20H28O.C20H26O/c2*1-12-4-7-15-14(10-12)6-8-16-17-9-5-13(2)20(17,3)11-18(21)19(15)16/h4,7,10,13,16-19,21H,5-6,8-9,11H2,1-3H3;4,7,10,13,16-17,19H,5-6,8-9,11H2,1-3H3/t13-,16?,17?,18+,19?,20+;13-,16?,17?,19?,20+/m00/s1
InChIKeyUMOLPWZYCKZVPP-YGSSKFKNSA-N
MW566.87 g/mol
LogP9.12
Rot. Bonds

About (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one

(11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one (PubChem CID 161134095) has the molecular formula C40H54O2 and a molecular weight of 566.87 g/mol. Its IUPAC name is (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
PubChem CID161134095
Molecular FormulaC40H54O2
Molecular Weight566.87 g/mol
Exact Mass566.41
IUPAC Name(11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
SMILESCc1ccc2c(c1)CCC1C2C(=O)C[C@@]2(C)C1CC[C@@H]2C.Cc1ccc2c(c1)CCC1C2[C@H](O)C[C@@]2(C)C1CC[C@@H]2C
InChIInChI=1S/C20H28O.C20H26O/c2*1-12-4-7-15-14(10-12)6-8-16-17-9-5-13(2)20(17,3)11-18(21)19(15)16/h4,7,10,13,16-19,21H,5-6,8-9,11H2,1-3H3;4,7,10,13,16-17,19H,5-6,8-9,11H2,1-3H3/t13-,16?,17?,18+,19?,20+;13-,16?,17?,19?,20+/m00/s1
InChIKeyUMOLPWZYCKZVPP-YGSSKFKNSA-N
XLogP9.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

methane;methanol;(11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 161448620
(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
CID 11890284
(13S)-17-acetyl-3,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;(11S,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;bis((11R,13S)-17-(1-hydroxyethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol);1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 159086397
(11R,13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13S)-3,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one;1-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-[(13S)-3,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane;1-[(13S)-3-hydroxy-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158583315
(13S,17S)-17-acetyl-3-hydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
CID 129187271
(11,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5195886
(8S)-13-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-diol
CID 175549593
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
(8S,9S,11S,13S,14S)-3,11-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;methoxymethane
CID 67896385
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
(13R)-2,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 71098820

Frequently Asked Questions

What is the IUPAC name of (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one (CID 161134095) is (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one is Cc1ccc2c(c1)CCC1C2C(=O)C[C@@]2(C)C1CC[C@@H]2C.Cc1ccc2c(c1)CCC1C2[C@H](O)C[C@@]2(C)C1CC[C@@H]2C.
What is the InChIKey of (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
The InChIKey is UMOLPWZYCKZVPP-YGSSKFKNSA-N. The full InChI is InChI=1S/C20H28O.C20H26O/c2*1-12-4-7-15-14(10-12)6-8-16-17-9-5-13(2)20(17,3)11-18(21)19(15)16/h4,7,10,13,16-19,21H,5-6,8-9,11H2,1-3H3;4,7,10,13,16-17,19H,5-6,8-9,11H2,1-3H3/t13-,16?,17?,18+,19?,20+;13-,16?,17?,19?,20+/m00/s1.
What are the key properties of (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one?
(11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one has a molecular weight of 566.87 g/mol, XLogP of 9.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,13R,17S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-ol;(13R,17S)-3,13,17-trimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 161134095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).