5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)

C56H94 — CID 145494973

IUPAC5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)
SMILESC=C.C=C.C=C(C)CC12CCCC1C1CCC3C(C)(CCC4C(C)(C)C(C)CCC43C)C1CC2.CC.CC.CCc1cccc(C)c1.CCc1cccc(C)c1
InChIInChI=1S/C30H50.2C9H12.2C2H6.2C2H4/c1-20(2)19-30-15-8-9-24(30)22-10-11-26-28(6,23(22)13-18-30)17-14-25-27(4,5)21(3)12-16-29(25,26)7;2*1-3-9-6-4-5-8(2)7-9;4*1-2/h21-26H,1,8-19H2,2-7H3;2*4-7H,3H2,1-2H3;2*1-2H3;2*1-2H2
InChIKeyYRLGCSDDNKODSF-UHFFFAOYSA-N
MW767.37 g/mol
LogP17.83
Rot. Bonds4

About 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)

5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene) (PubChem CID 145494973) has the molecular formula C56H94 and a molecular weight of 767.37 g/mol. Its IUPAC name is 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene).

Molecular Properties

Compound Name5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)
PubChem CID145494973
Molecular FormulaC56H94
Molecular Weight767.37 g/mol
Exact Mass766.74
IUPAC Name5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)
SMILESC=C.C=C.C=C(C)CC12CCCC1C1CCC3C(C)(CCC4C(C)(C)C(C)CCC43C)C1CC2.CC.CC.CCc1cccc(C)c1.CCc1cccc(C)c1
InChIInChI=1S/C30H50.2C9H12.2C2H6.2C2H4/c1-20(2)19-30-15-8-9-24(30)22-10-11-26-28(6,23(22)13-18-30)17-14-25-27(4,5)21(3)12-16-29(25,26)7;2*1-3-9-6-4-5-8(2)7-9;4*1-2/h21-26H,1,8-19H2,2-7H3;2*4-7H,3H2,1-2H3;2*1-2H3;2*1-2H2
InChIKeyYRLGCSDDNKODSF-UHFFFAOYSA-N
XLogP17.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.37
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene) with MolForge

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Related Compounds

3a-ethyl-5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
CID 145495276
4-[[2-[3-[(5b,8,8,9,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-4H-imidazol-5-yl]methyl]benzenethiol
CID 145495148
3-[3-[(5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl]phenyl]-N-ethylbenzamide
CID 145494982
benzyl (7aR,11bS,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate;ethane;prop-1-ene
CID 144681840
9-methoxy-3a-(methoxymethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene
CID 155223711
ethane;formamide;9-hydroxy-5b,8,8,11a-tetramethyl-N-[[3-[(2-methylphenyl)methyl]phenyl]methyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;methane;prop-1-ene
CID 145495255
3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene
CID 143723527
3a-(hydroxymethyl)-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;ethane;propane
CID 143563743
ethane;formamide;methyl 2-(3-bromopropoxy)-5-[[[3-[2-(9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl)ethyl]benzoyl]amino]methyl]benzoate;prop-1-ene
CID 145495238
benzyl 5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 126587635
benzoic acid;N-[[3-(2,2-dimethylpropyl)phenyl]methyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide;formamide;prop-1-ene
CID 145494941
(1R,3aR,5bS,9R,11aR)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 163045538

Frequently Asked Questions

What is the IUPAC name of 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)?
The IUPAC name of 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene) (CID 145494973) is 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene).
What is the SMILES notation for 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)?
The canonical SMILES for 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene) is C=C.C=C.C=C(C)CC12CCCC1C1CCC3C(C)(CCC4C(C)(C)C(C)CCC43C)C1CC2.CC.CC.CCc1cccc(C)c1.CCc1cccc(C)c1.
What is the InChIKey of 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)?
The InChIKey is YRLGCSDDNKODSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50.2C9H12.2C2H6.2C2H4/c1-20(2)19-30-15-8-9-24(30)22-10-11-26-28(6,23(22)13-18-30)17-14-25-27(4,5)21(3)12-16-29(25,26)7;2*1-3-9-6-4-5-8(2)7-9;4*1-2/h21-26H,1,8-19H2,2-7H3;2*4-7H,3H2,1-2H3;2*1-2H3;2*1-2H2.
What are the key properties of 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene)?
5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene) has a molecular weight of 767.37 g/mol, XLogP of 17.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5b,8,8,9,11a-pentamethyl-3a-(2-methylprop-2-enyl)-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene;ethane;ethene;bis(1-ethyl-3-methylbenzene) is sourced from PubChem (CID 145494973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).