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

C26H42O3 — CID 11668523

IUPAC3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CCC4CC(OCC5CCC(O)CC5)CCC43C)C1CCC2=O
InChIInChI=1S/C26H42O3/c1-25-13-11-20(29-16-17-3-6-19(27)7-4-17)15-18(25)5-8-21-22-9-10-24(28)26(22,2)14-12-23(21)25/h17-23,27H,3-16H2,1-2H3
InChIKeyLSXZKKIQWVDHAZ-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.53
Rot. Bonds3

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

3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 11668523) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is 3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID11668523
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3C(CCC4CC(OCC5CCC(O)CC5)CCC43C)C1CCC2=O
InChIInChI=1S/C26H42O3/c1-25-13-11-20(29-16-17-3-6-19(27)7-4-17)15-18(25)5-8-21-22-9-10-24(28)26(22,2)14-12-23(21)25/h17-23,27H,3-16H2,1-2H3
InChIKeyLSXZKKIQWVDHAZ-UHFFFAOYSA-N
XLogP5.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
3-(2-aminoethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 75600389
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 21123756

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 11668523) is 3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CC12CCC3C(CCC4CC(OCC5CCC(O)CC5)CCC43C)C1CCC2=O.
What is the InChIKey of 3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is LSXZKKIQWVDHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-25-13-11-20(29-16-17-3-6-19(27)7-4-17)15-18(25)5-8-21-22-9-10-24(28)26(22,2)14-12-23(21)25/h17-23,27H,3-16H2,1-2H3.
What are the key properties of 3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 402.62 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxycyclohexyl)methoxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11668523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).