ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol

C24H40O4 — CID 142399101

IUPACethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol
SMILESCC.CC12CCC3c4ccc(O)cc4CCC3C1CCC2OCCCO.CO
InChIInChI=1S/C21H30O3.C2H6.CH4O/c1-21-10-9-17-16-6-4-15(23)13-14(16)3-5-18(17)19(21)7-8-20(21)24-12-2-11-22;2*1-2/h4,6,13,17-20,22-23H,2-3,5,7-12H2,1H3;1-2H3;2H,1H3
InChIKeyQNBINWMINIKDFA-UHFFFAOYSA-N
MW392.58 g/mol
LogP4.65
Rot. Bonds4

About ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol

ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol (PubChem CID 142399101) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol.

Molecular Properties

Compound Nameethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol
PubChem CID142399101
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Nameethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol
SMILESCC.CC12CCC3c4ccc(O)cc4CCC3C1CCC2OCCCO.CO
InChIInChI=1S/C21H30O3.C2H6.CH4O/c1-21-10-9-17-16-6-4-15(23)13-14(16)3-5-18(17)19(21)7-8-20(21)24-12-2-11-22;2*1-2/h4,6,13,17-20,22-23H,2-3,5,7-12H2,1H3;1-2H3;2H,1H3
InChIKeyQNBINWMINIKDFA-UHFFFAOYSA-N
XLogP4.65
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 142613703
(8R,9S,13S,14S)-13-methyl-17-octoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70017297
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
[(13S,17S)-17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 89047880
ethane;methyl 2-[4-[[17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]acetate
CID 142613696
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169

Frequently Asked Questions

What is the IUPAC name of ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol?
The IUPAC name of ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol (CID 142399101) is ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol.
What is the SMILES notation for ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol?
The canonical SMILES for ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol is CC.CC12CCC3c4ccc(O)cc4CCC3C1CCC2OCCCO.CO.
What is the InChIKey of ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol?
The InChIKey is QNBINWMINIKDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3.C2H6.CH4O/c1-21-10-9-17-16-6-4-15(23)13-14(16)3-5-18(17)19(21)7-8-20(21)24-12-2-11-22;2*1-2/h4,6,13,17-20,22-23H,2-3,5,7-12H2,1H3;1-2H3;2H,1H3.
What are the key properties of ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol?
ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol has a molecular weight of 392.58 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;17-(3-hydroxypropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;methanol is sourced from PubChem (CID 142399101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).