(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C20H30O — CID 23644982

IUPAC(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIInChI=1S/C20H30O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-17H,4-5,7-12H2,1-3H3/t13-,14?,16?,17?,19?,20?/m0/s1
InChIKeySPQYFKZBWJXPTC-VBDFFWHESA-N
MW286.46 g/mol
LogP5.15
Rot. Bonds

About (6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 23644982) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID23644982
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12
InChIInChI=1S/C20H30O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-17H,4-5,7-12H2,1-3H3/t13-,14?,16?,17?,19?,20?/m0/s1
InChIKeySPQYFKZBWJXPTC-VBDFFWHESA-N
XLogP5.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(6R)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 23644996
[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 14777455
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-pentyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10688694
(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10572117
(6S)-6,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 23644998
[(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125121476
[(6S,8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125121477
(6R,10S,13S)-6,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10335801
[(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91358405
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581
(1R,6S,8R,9S,10S,13S,14S)-1,6,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 22797464
(1R,6S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797450

Frequently Asked Questions

What is the IUPAC name of (6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 23644982) is (6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCCC=C12.
What is the InChIKey of (6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is SPQYFKZBWJXPTC-VBDFFWHESA-N. The full InChI is InChI=1S/C20H30O/c1-13-12-14-16-7-8-18(21)20(16,3)11-9-17(14)19(2)10-5-4-6-15(13)19/h6,13-14,16-17H,4-5,7-12H2,1-3H3/t13-,14?,16?,17?,19?,20?/m0/s1.
What are the key properties of (6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 286.46 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 23644982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).