4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid

C36H51NO3 — CID 118614511

IUPAC4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C(=O)C=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C36H51NO3/c1-21(2)24-14-17-36(37)19-18-33(5)25(30(24)36)12-13-28-34(33,6)16-15-27-32(3,4)26(20-29(38)35(27,28)7)22-8-10-23(11-9-22)31(39)40/h8-11,20-21,24-25,27-28,30H,12-19,37H2,1-7H3,(H,39,40)/t24-,25+,27-,28-,30+,33+,34+,35-,36-/m0/s1
InChIKeyDNSXYBJUUXUSJY-BBUMZRAWSA-N
MW545.81 g/mol
LogP8.01
Rot. Bonds3

About 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 118614511) has the molecular formula C36H51NO3 and a molecular weight of 545.81 g/mol. Its IUPAC name is 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID118614511
Molecular FormulaC36H51NO3
Molecular Weight545.81 g/mol
Exact Mass545.39
IUPAC Name4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid
SMILESCC(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C(=O)C=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C36H51NO3/c1-21(2)24-14-17-36(37)19-18-33(5)25(30(24)36)12-13-28-34(33,6)16-15-27-32(3,4)26(20-29(38)35(27,28)7)22-8-10-23(11-9-22)31(39)40/h8-11,20-21,24-25,27-28,30H,12-19,37H2,1-7H3,(H,39,40)/t24-,25+,27-,28-,30+,33+,34+,35-,36-/m0/s1
InChIKeyDNSXYBJUUXUSJY-BBUMZRAWSA-N
XLogP8.01
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid with MolForge

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Related Compounds

4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(hydroxymethyl)-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 54760692
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-[2-[2-carboxyethyl(propan-2-yl)amino]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 123607624
1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-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]phenyl]ethanone;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(aziridin-1-yl)-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;1-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(aziridin-1-yl)-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]phenyl]ethanone
CID 158689017
4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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 144981194
benzyl (1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-11-fluoro-9-(4-methoxycarbonylphenyl)-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]chrysene-3a-carboxylate
CID 130226672
(1S,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-formyloxyphenyl)-11-hydroxy-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]chrysene-3a-carboxylic acid
CID 130231335
4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-[3-carboxypropyl(ethyl)amino]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 67953634
1-[3-[[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(4-carboxyphenyl)-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]chrysene-3a-carbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54763947
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
methyl 4-(3a-amino-1-ethenyl-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)benzoate
CID 123260618
(1R,3aS,5aR,5bR,7aS,11S,11aS,11bS,13aR,13bR)-9-(4-carboxyphenyl)-11-hydroxy-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]chrysene-3a-carboxylic acid
CID 118614384

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The IUPAC name of 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid (CID 118614511) is 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid.
What is the SMILES notation for 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The canonical SMILES for 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid is CC(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C(=O)C=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is DNSXYBJUUXUSJY-BBUMZRAWSA-N. The full InChI is InChI=1S/C36H51NO3/c1-21(2)24-14-17-36(37)19-18-33(5)25(30(24)36)12-13-28-34(33,6)16-15-27-32(3,4)26(20-29(38)35(27,28)7)22-8-10-23(11-9-22)31(39)40/h8-11,20-21,24-25,27-28,30H,12-19,37H2,1-7H3,(H,39,40)/t24-,25+,27-,28-,30+,33+,34+,35-,36-/m0/s1.
What are the key properties of 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid?
4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 545.81 g/mol, XLogP of 8.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3aS,5aR,5bR,7aS,11aS,11bS,13aR,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-11-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 118614511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).