ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol

C29H48O3 — CID 142045760

IUPACethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol
SMILESCC.CC.CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O.Oc1ccccc1
InChIInChI=1S/C19H30O2.C6H6O.2C2H6/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;7-6-4-2-1-3-5-6;2*1-2/h12,14-17,21H,3-11H2,1-2H3;1-5,7H;2*1-2H3
InChIKeyMWYJCOOPEVMRJZ-UHFFFAOYSA-N
MW444.70 g/mol
LogP7.40
Rot. Bonds

About ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol

ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol (PubChem CID 142045760) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol.

Molecular Properties

Compound Nameethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol
PubChem CID142045760
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Nameethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol
SMILESCC.CC.CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O.Oc1ccccc1
InChIInChI=1S/C19H30O2.C6H6O.2C2H6/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;7-6-4-2-1-3-5-6;2*1-2/h12,14-17,21H,3-11H2,1-2H3;1-5,7H;2*1-2H3
InChIKeyMWYJCOOPEVMRJZ-UHFFFAOYSA-N
XLogP7.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenyl acetate
CID 66990287
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 68520200
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid
CID 86741694
(2S)-2-amino-3-methylbutanoic acid;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67892223
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365
hydron;(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(5S,10S,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162148712
[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11872176
[(5R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867727

Frequently Asked Questions

What is the IUPAC name of ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol?
The IUPAC name of ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol (CID 142045760) is ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol.
What is the SMILES notation for ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol?
The canonical SMILES for ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol is CC.CC.CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O.Oc1ccccc1.
What is the InChIKey of ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol?
The InChIKey is MWYJCOOPEVMRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2.C6H6O.2C2H6/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;7-6-4-2-1-3-5-6;2*1-2/h12,14-17,21H,3-11H2,1-2H3;1-5,7H;2*1-2H3.
What are the key properties of ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol?
ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol has a molecular weight of 444.70 g/mol, XLogP of 7.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol is sourced from PubChem (CID 142045760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).