ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol

C23H36O2 — CID 145003626

IUPACethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol
SMILESCC.COc1ccc2c(c1)CCC1C2CCC2(C)C(C(C)O)CCC12
InChIInChI=1S/C21H30O2.C2H6/c1-13(22)19-8-9-20-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2;1-2/h5,7,12-13,17-20,22H,4,6,8-11H2,1-3H3;1-2H3
InChIKeyYNQBLXKKQLVPBG-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.57
Rot. Bonds2

About ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol

ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol (PubChem CID 145003626) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol.

Molecular Properties

Compound Nameethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol
PubChem CID145003626
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Nameethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol
SMILESCC.COc1ccc2c(c1)CCC1C2CCC2(C)C(C(C)O)CCC12
InChIInChI=1S/C21H30O2.C2H6/c1-13(22)19-8-9-20-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2;1-2/h5,7,12-13,17-20,22H,4,6,8-11H2,1-3H3;1-2H3
InChIKeyYNQBLXKKQLVPBG-UHFFFAOYSA-N
XLogP5.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15251354
(8R,9S,13S,14S)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 57350340
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509
[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 95561895
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
[(8R,9S,13S,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy-tri(propan-2-yl)silane
CID 53379309
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(8S,9S,13S,14S,17S)-17-ethynyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22797581
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-17-[(2-methylpropan-2-yl)oxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 10871617

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol?
The IUPAC name of ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol (CID 145003626) is ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol.
What is the SMILES notation for ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol?
The canonical SMILES for ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol is CC.COc1ccc2c(c1)CCC1C2CCC2(C)C(C(C)O)CCC12.
What is the InChIKey of ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol?
The InChIKey is YNQBLXKKQLVPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2.C2H6/c1-13(22)19-8-9-20-18-6-4-14-12-15(23-3)5-7-16(14)17(18)10-11-21(19,20)2;1-2/h5,7,12-13,17-20,22H,4,6,8-11H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol?
ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol has a molecular weight of 344.54 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanol is sourced from PubChem (CID 145003626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).