4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C40H64N2O2 — CID 77467674

IUPAC4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC(C)C1CCC2(NCCN(C)C)CCC3(C)C(CCC4C5(C)CCC(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C40H64N2O2/c1-26(2)29-16-21-40(41-24-25-42(8)9)23-22-38(6)31(34(29)40)14-15-33-37(5)19-17-30(27-10-12-28(13-11-27)35(43)44)36(3,4)32(37)18-20-39(33,38)7/h10-13,26,29-34,41H,14-25H2,1-9H3,(H,43,44)
InChIKeyCDBRBLHTQCPWCB-UHFFFAOYSA-N
MW604.96 g/mol
LogP9.11
Rot. Bonds7

About 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 77467674) has the molecular formula C40H64N2O2 and a molecular weight of 604.96 g/mol. Its IUPAC name is 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID77467674
Molecular FormulaC40H64N2O2
Molecular Weight604.96 g/mol
Exact Mass604.50
IUPAC Name4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC(C)C1CCC2(NCCN(C)C)CCC3(C)C(CCC4C5(C)CCC(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C40H64N2O2/c1-26(2)29-16-21-40(41-24-25-42(8)9)23-22-38(6)31(34(29)40)14-15-33-37(5)19-17-30(27-10-12-28(13-11-27)35(43)44)36(3,4)32(37)18-20-39(33,38)7/h10-13,26,29-34,41H,14-25H2,1-9H3,(H,43,44)
InChIKeyCDBRBLHTQCPWCB-UHFFFAOYSA-N
XLogP9.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Related Compounds

4-[(3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propanoylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 138628020
4-[(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 134816405
4-[5a,5b,8,8,11a-pentamethyl-3a-[2-(4-methylsulfonylpiperazin-1-yl)ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 78046185
4-[(1S,3aS,5aS,5bR,7aS,9R,11aS,11bR,13aR,13bR)-5a-amino-3a-[2-(dimethylamino)ethylcarbamoylamino]-5b,8,8,11a-tetramethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 138627984
4-[(1R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylamino)-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 90325485
methyl 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dihydroxy-2λ4-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoate
CID 138596641
(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-9-(4-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 138596638
4-[(1R,2R,5S,8S,9R,10R,13S,14R,17S,20S)-5-[2-(dimethylamino)ethoxycarbonylamino]-1,2,14,18-tetramethyl-8-propan-2-yl-19-azahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docosan-17-yl]benzoic acid
CID 145429329
(1S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 121370048
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(dimethylamino)ethylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 67775364
4-[3a-amino-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123779581
4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 131968086

Frequently Asked Questions

What is the IUPAC name of 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 77467674) is 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC(C)C1CCC2(NCCN(C)C)CCC3(C)C(CCC4C5(C)CCC(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is CDBRBLHTQCPWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O2/c1-26(2)29-16-21-40(41-24-25-42(8)9)23-22-38(6)31(34(29)40)14-15-33-37(5)19-17-30(27-10-12-28(13-11-27)35(43)44)36(3,4)32(37)18-20-39(33,38)7/h10-13,26,29-34,41H,14-25H2,1-9H3,(H,43,44).
What are the key properties of 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 604.96 g/mol, XLogP of 9.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3a-[2-(dimethylamino)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 77467674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).