ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol

C28H53F3IO2- — CID 178033688

IUPACethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol
SMILESCC.CCC1CCC2(C)C(CCC3C4CCC(CCC(F)(F)F)C4(C)CCC32)C1.CO.C[I-]O
InChIInChI=1S/C24H39F3.C2H6.CH4IO.CH4O/c1-4-16-9-12-23(3)18(15-16)5-7-19-20-8-6-17(10-14-24(25,26)27)22(20,2)13-11-21(19)23;1-2;1-2-3;1-2/h16-21H,4-15H2,1-3H3;1-2H3;3H,1H3;2H,1H3/q;;-1;
InChIKeyKBOVWTXQFOJQCS-UHFFFAOYSA-N
MW605.63 g/mol
LogP5.26
Rot. Bonds3

About ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol

ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol (PubChem CID 178033688) has the molecular formula C28H53F3IO2- and a molecular weight of 605.63 g/mol. Its IUPAC name is ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol.

Molecular Properties

Compound Nameethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol
PubChem CID178033688
Molecular FormulaC28H53F3IO2-
Molecular Weight605.63 g/mol
Exact Mass605.30
IUPAC Nameethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol
SMILESCC.CCC1CCC2(C)C(CCC3C4CCC(CCC(F)(F)F)C4(C)CCC32)C1.CO.C[I-]O
InChIInChI=1S/C24H39F3.C2H6.CH4IO.CH4O/c1-4-16-9-12-23(3)18(15-16)5-7-19-20-8-6-17(10-14-24(25,26)27)22(20,2)13-11-21(19)23;1-2;1-2-3;1-2/h16-21H,4-15H2,1-3H3;1-2H3;3H,1H3;2H,1H3/q;;-1;
InChIKeyKBOVWTXQFOJQCS-UHFFFAOYSA-N
XLogP5.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.63
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol with MolForge

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Related Compounds

ethane;(17S)-3-ethyl-10,13-dimethyl-17-[(5S)-6,6,6-trifluoro-5-methylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
CID 178033683
3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741
(3S,5R,8S,10S,13R)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methanol
CID 171642880
10,13-dimethyl-17-(6,6,6-trifluorohexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230760
5-[(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pentan-1-ol
CID 123555643
(8S,9R,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 173313669
(3S,8S,13R,17S)-17-[3-(4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170095991
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
2-(3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 20683752
3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 123606808
(4bS,12aR)-1-ethyl-10a,12a-dimethyl-8-propyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-hexadecahydrochrysene
CID 155752651

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol?
The IUPAC name of ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol (CID 178033688) is ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol.
What is the SMILES notation for ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol?
The canonical SMILES for ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol is CC.CCC1CCC2(C)C(CCC3C4CCC(CCC(F)(F)F)C4(C)CCC32)C1.CO.C[I-]O.
What is the InChIKey of ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol?
The InChIKey is KBOVWTXQFOJQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F3.C2H6.CH4IO.CH4O/c1-4-16-9-12-23(3)18(15-16)5-7-19-20-8-6-17(10-14-24(25,26)27)22(20,2)13-11-21(19)23;1-2;1-2-3;1-2/h16-21H,4-15H2,1-3H3;1-2H3;3H,1H3;2H,1H3/q;;-1;.
What are the key properties of ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol?
ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol has a molecular weight of 605.63 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-10,13-dimethyl-17-(3,3,3-trifluoropropyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hydroxyiodanuidylmethane;methanol is sourced from PubChem (CID 178033688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).