4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C44H67N3O3 — CID 77467871

IUPAC4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCCC1CCC2(NC(=O)NC3(CN(CC)CC)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C44H67N3O3/c1-9-29-18-23-44(46-38(50)45-43(25-26-43)28-47(10-2)11-3)27-24-41(7)33(36(29)44)16-17-35-40(6)21-19-32(30-12-14-31(15-13-30)37(48)49)39(4,5)34(40)20-22-42(35,41)8/h12-15,19,29,33-36H,9-11,16-18,20-28H2,1-8H3,(H,48,49)(H2,45,46,50)
InChIKeyXFIXSTAXSFDELV-UHFFFAOYSA-N
MW686.04 g/mol
LogP9.80
Rot. Bonds9

About 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 77467871) has the molecular formula C44H67N3O3 and a molecular weight of 686.04 g/mol. Its IUPAC name is 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID77467871
Molecular FormulaC44H67N3O3
Molecular Weight686.04 g/mol
Exact Mass685.52
IUPAC Name4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCCC1CCC2(NC(=O)NC3(CN(CC)CC)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12
InChIInChI=1S/C44H67N3O3/c1-9-29-18-23-44(46-38(50)45-43(25-26-43)28-47(10-2)11-3)27-24-41(7)33(36(29)44)16-17-35-40(6)21-19-32(30-12-14-31(15-13-30)37(48)49)39(4,5)34(40)20-22-42(35,41)8/h12-15,19,29,33-36H,9-11,16-18,20-28H2,1-8H3,(H,48,49)(H2,45,46,50)
InChIKeyXFIXSTAXSFDELV-UHFFFAOYSA-N
XLogP9.80
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.04
LogP ≤ 59.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Related Compounds

4-[3a-[2-(dimethylamino)ethylcarbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467650
4-[3a-[[2-(dimethylamino)-2-oxoacetyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467848
4-[3a-[(2-carboxycyclopropyl)methylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123892471
4-[3a-[(4-acetylpiperazine-1-carbonyl)amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467724
4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR)-3a-[[(1R,3S)-3-(4-ethylpiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoylamino]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 126599290
4-[3a-[[2-(dimethylamino)-2-oxoethyl]amino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123332827
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 90315193
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-oxobutylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 147912908
4-[5a,5b,8,8,11a-pentamethyl-3a-(2-methylpropylamino)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467799
4-[3a-[[2-(diethylamino)ethylamino]methyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 72665207
4-[5a,5b,8,8,11a-pentamethyl-3a-[[2-(4-phenylpyrazol-1-yl)acetyl]amino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 77467833
4-[1-ethenyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-morpholin-4-ylacetyl)amino]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
CID 123677083

Frequently Asked Questions

What is the IUPAC name of 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 77467871) is 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CCC1CCC2(NC(=O)NC3(CN(CC)CC)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CCC43C)C12.
What is the InChIKey of 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is XFIXSTAXSFDELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N3O3/c1-9-29-18-23-44(46-38(50)45-43(25-26-43)28-47(10-2)11-3)27-24-41(7)33(36(29)44)16-17-35-40(6)21-19-32(30-12-14-31(15-13-30)37(48)49)39(4,5)34(40)20-22-42(35,41)8/h12-15,19,29,33-36H,9-11,16-18,20-28H2,1-8H3,(H,48,49)(H2,45,46,50).
What are the key properties of 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 686.04 g/mol, XLogP of 9.80, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3a-[[1-(diethylaminomethyl)cyclopropyl]carbamoylamino]-1-ethyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 77467871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).