ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate

C35H60O2 — CID 178009819

IUPACethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
SMILESCC.CCC(/C=C/CC1CCC2C1(C)CCC1C3(C)CCC(OC(=O)C(C)C)CC3=CCC12C)C(C)C
InChIInChI=1S/C33H54O2.C2H6/c1-9-24(22(2)3)11-10-12-25-13-14-28-31(25,6)20-17-29-32(7)19-16-27(35-30(34)23(4)5)21-26(32)15-18-33(28,29)8;1-2/h10-11,15,22-25,27-29H,9,12-14,16-21H2,1-8H3;1-2H3/b11-10+;
InChIKeyZADLFXZZBYXXEE-ASTDGNLGSA-N
MW512.86 g/mol
LogP10.18
Rot. Bonds7

About ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate

ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate (PubChem CID 178009819) has the molecular formula C35H60O2 and a molecular weight of 512.86 g/mol. Its IUPAC name is ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Nameethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
PubChem CID178009819
Molecular FormulaC35H60O2
Molecular Weight512.86 g/mol
Exact Mass512.46
IUPAC Nameethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
SMILESCC.CCC(/C=C/CC1CCC2C1(C)CCC1C3(C)CCC(OC(=O)C(C)C)CC3=CCC12C)C(C)C
InChIInChI=1S/C33H54O2.C2H6/c1-9-24(22(2)3)11-10-12-25-13-14-28-31(25,6)20-17-29-32(7)19-16-27(35-30(34)23(4)5)21-26(32)15-18-33(28,29)8;1-2/h10-11,15,22-25,27-29H,9,12-14,16-21H2,1-8H3;1-2H3/b11-10+;
InChIKeyZADLFXZZBYXXEE-ASTDGNLGSA-N
XLogP10.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 10312198
[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 88887236
[(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate
CID 177154522
[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-4-oxobutanoate
CID 166045562
[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11641056
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12945161
[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363284
2-[2-[[(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163060700
[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-bromohexanoate
CID 67855560
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91700844
(Z)-4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid
CID 5381288
ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 155703087

Frequently Asked Questions

What is the IUPAC name of ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate?
The IUPAC name of ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate (CID 178009819) is ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate.
What is the SMILES notation for ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate?
The canonical SMILES for ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate is CC.CCC(/C=C/CC1CCC2C1(C)CCC1C3(C)CCC(OC(=O)C(C)C)CC3=CCC12C)C(C)C.
What is the InChIKey of ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate?
The InChIKey is ZADLFXZZBYXXEE-ASTDGNLGSA-N. The full InChI is InChI=1S/C33H54O2.C2H6/c1-9-24(22(2)3)11-10-12-25-13-14-28-31(25,6)20-17-29-32(7)19-16-27(35-30(34)23(4)5)21-26(32)15-18-33(28,29)8;1-2/h10-11,15,22-25,27-29H,9,12-14,16-21H2,1-8H3;1-2H3/b11-10+;.
What are the key properties of ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate?
ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate has a molecular weight of 512.86 g/mol, XLogP of 10.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate is sourced from PubChem (CID 178009819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).