4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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
C167H228N6O12 — CID 159106946
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)NC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccncc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C44H57NO3.C43H56N2O3.C42H62N2O3.C38H53NO3/c1-28(2)32-19-24-44(39(48)45-27-29-11-9-8-10-12-29)26-25-42(6)34(37(32)44)17-18-36-41(5)22-20-33(30-13-15-31(16-14-30)38(46)47)40(3,4)35(41)21-23-43(36,42)7;1-27(2)31-14-21-43(38(48)45-26-28-17-24-44-25-18-28)23-22-41(6)33(36(31)43)12-13-35-40(5)19-15-32(29-8-10-30(11-9-29)37(46)47)39(3,4)34(40)16-20-42(35,41)7;1-27(2)30-17-22-42(37(47)43-25-10-26-44(8)9)24-23-40(6)32(35(30)42)15-16-34-39(5)20-18-31(28-11-13-29(14-12-28)36(45)46)38(3,4)33(39)19-21-41(34,40)7;1-23(2)26-15-20-38(33(42)39-8)22-21-36(6)28(31(26)38)13-14-30-35(5)18-16-27(24-9-11-25(12-10-24)32(40)41)34(3,4)29(35)17-19-37(30,36)7/h8-16,20,32,34-37H,1,17-19,21-27H2,2-7H3,(H,45,48)(H,46,47);8-11,15,17-18,24-25,31,33-36H,1,12-14,16,19-23,26H2,2-7H3,(H,45,48)(H,46,47);11-14,18,30,32-35H,1,10,15-17,19-26H2,2-9H3,(H,43,47)(H,45,46);9-12,16,26,28-31H,1,13-15,17-22H2,2-8H3,(H,39,42)(H,40,41)/t32-,34+,35-,36+,37+,41-,42+,43+,44-;31-,33+,34-,35+,36+,40-,41+,42+,43-;30-,32+,33-,34+,35+,39-,40+,41+,42-;26-,28+,29-,30+,31+,35-,36+,37+,38-/m0000/s1
InChIKeyKDZSILULKBCHDC-NTXHFVCFSA-N
MW2511.69 g/mol
LogP37.98
Rot. Bonds24
About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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 (PubChem CID 159106946) has the molecular formula C167H228N6O12 and a molecular weight of 2511.69 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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.
Molecular Properties
| Compound Name | 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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 |
|---|---|
| PubChem CID | 159106946 |
| Molecular Formula | C167H228N6O12 |
| Molecular Weight | 2511.69 g/mol |
| Exact Mass | 2509.74 |
| IUPAC Name | 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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 |
| SMILES | C=C(C)[C@@H]1CC[C@]2(C(=O)NC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccncc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
| InChI | InChI=1S/C44H57NO3.C43H56N2O3.C42H62N2O3.C38H53NO3/c1-28(2)32-19-24-44(39(48)45-27-29-11-9-8-10-12-29)26-25-42(6)34(37(32)44)17-18-36-41(5)22-20-33(30-13-15-31(16-14-30)38(46)47)40(3,4)35(41)21-23-43(36,42)7;1-27(2)31-14-21-43(38(48)45-26-28-17-24-44-25-18-28)23-22-41(6)33(36(31)43)12-13-35-40(5)19-15-32(29-8-10-30(11-9-29)37(46)47)39(3,4)34(40)16-20-42(35,41)7;1-27(2)30-17-22-42(37(47)43-25-10-26-44(8)9)24-23-40(6)32(35(30)42)15-16-34-39(5)20-18-31(28-11-13-29(14-12-28)36(45)46)38(3,4)33(39)19-21-41(34,40)7;1-23(2)26-15-20-38(33(42)39-8)22-21-36(6)28(31(26)38)13-14-30-35(5)18-16-27(24-9-11-25(12-10-24)32(40)41)34(3,4)29(35)17-19-37(30,36)7/h8-16,20,32,34-37H,1,17-19,21-27H2,2-7H3,(H,45,48)(H,46,47);8-11,15,17-18,24-25,31,33-36H,1,12-14,16,19-23,26H2,2-7H3,(H,45,48)(H,46,47);11-14,18,30,32-35H,1,10,15-17,19-26H2,2-9H3,(H,43,47)(H,45,46);9-12,16,26,28-31H,1,13-15,17-22H2,2-8H3,(H,39,42)(H,40,41)/t32-,34+,35-,36+,37+,41-,42+,43+,44-;31-,33+,34-,35+,36+,40-,41+,42+,43-;30-,32+,33-,34+,35+,39-,40+,41+,42-;26-,28+,29-,30+,31+,35-,36+,37+,38-/m0000/s1 |
| InChIKey | KDZSILULKBCHDC-NTXHFVCFSA-N |
| XLogP | 37.98 |
| TPSA | 281.73 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 185 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2511.69 |
| LogP ≤ 5 | 37.98 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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?
The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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 159106946) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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.
What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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?
The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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 is C=C(C)[C@@H]1CC[C@]2(C(=O)NC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccncc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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?
The InChIKey is KDZSILULKBCHDC-NTXHFVCFSA-N. The full InChI is InChI=1S/C44H57NO3.C43H56N2O3.C42H62N2O3.C38H53NO3/c1-28(2)32-19-24-44(39(48)45-27-29-11-9-8-10-12-29)26-25-42(6)34(37(32)44)17-18-36-41(5)22-20-33(30-13-15-31(16-14-30)38(46)47)40(3,4)35(41)21-23-43(36,42)7;1-27(2)31-14-21-43(38(48)45-26-28-17-24-44-25-18-28)23-22-41(6)33(36(31)43)12-13-35-40(5)19-15-32(29-8-10-30(11-9-29)37(46)47)39(3,4)34(40)16-20-42(35,41)7;1-27(2)30-17-22-42(37(47)43-25-10-26-44(8)9)24-23-40(6)32(35(30)42)15-16-34-39(5)20-18-31(28-11-13-29(14-12-28)36(45)46)38(3,4)33(39)19-21-41(34,40)7;1-23(2)26-15-20-38(33(42)39-8)22-21-36(6)28(31(26)38)13-14-30-35(5)18-16-27(24-9-11-25(12-10-24)32(40)41)34(3,4)29(35)17-19-37(30,36)7/h8-16,20,32,34-37H,1,17-19,21-27H2,2-7H3,(H,45,48)(H,46,47);8-11,15,17-18,24-25,31,33-36H,1,12-14,16,19-23,26H2,2-7H3,(H,45,48)(H,46,47);11-14,18,30,32-35H,1,10,15-17,19-26H2,2-9H3,(H,43,47)(H,45,46);9-12,16,26,28-31H,1,13-15,17-22H2,2-8H3,(H,39,42)(H,40,41)/t32-,34+,35-,36+,37+,41-,42+,43+,44-;31-,33+,34-,35+,36+,40-,41+,42+,43-;30-,32+,33-,34+,35+,39-,40+,41+,42-;26-,28+,29-,30+,31+,35-,36+,37+,38-/m0000/s1.
What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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?
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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 has a molecular weight of 2511.69 g/mol, XLogP of 37.98, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(pyridin-4-ylmethylcarbamoyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-(benzylcarbamoyl)-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;4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(dimethylamino)propylcarbamoyl]-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 is sourced from PubChem (CID 159106946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 159106946 — identifiers, structure, computed properties (public domain)
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