4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C45H58N2O3 — CID 54764618

IUPAC4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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)NC3(c4ccccn4)CC3)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/C45H58N2O3/c1-28(2)31-17-22-44(39(50)47-45(25-26-45)36-10-8-9-27-46-36)24-23-42(6)33(37(31)44)15-16-35-41(5)20-18-32(29-11-13-30(14-12-29)38(48)49)40(3,4)34(41)19-21-43(35,42)7/h8-14,18,27,31,33-35,37H,1,15-17,19-26H2,2-7H3,(H,47,50)(H,48,49)/t31-,33+,34-,35+,37+,41-,42+,43+,44-/m0/s1
InChIKeyPNYXMECLMCGFQO-IVTMKUIASA-N
MW674.97 g/mol
LogP10.24
Rot. Bonds6

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 54764618) has the molecular formula C45H58N2O3 and a molecular weight of 674.97 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
PubChem CID54764618
Molecular FormulaC45H58N2O3
Molecular Weight674.97 g/mol
Exact Mass674.44
IUPAC Name4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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)NC3(c4ccccn4)CC3)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/C45H58N2O3/c1-28(2)31-17-22-44(39(50)47-45(25-26-45)36-10-8-9-27-46-36)24-23-42(6)33(37(31)44)15-16-35-41(5)20-18-32(29-11-13-30(14-12-29)38(48)49)40(3,4)34(41)19-21-43(35,42)7/h8-14,18,27,31,33-35,37H,1,15-17,19-26H2,2-7H3,(H,47,50)(H,48,49)/t31-,33+,34-,35+,37+,41-,42+,43+,44-/m0/s1
InChIKeyPNYXMECLMCGFQO-IVTMKUIASA-N
XLogP10.24
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.97
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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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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-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 54764618) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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)NC3(c4ccccn4)CC3)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-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?
The InChIKey is PNYXMECLMCGFQO-IVTMKUIASA-N. The full InChI is InChI=1S/C45H58N2O3/c1-28(2)31-17-22-44(39(50)47-45(25-26-45)36-10-8-9-27-46-36)24-23-42(6)33(37(31)44)15-16-35-41(5)20-18-32(29-11-13-30(14-12-29)38(48)49)40(3,4)34(41)19-21-43(35,42)7/h8-14,18,27,31,33-35,37H,1,15-17,19-26H2,2-7H3,(H,47,50)(H,48,49)/t31-,33+,34-,35+,37+,41-,42+,43+,44-/m0/s1.
What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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 674.97 g/mol, XLogP of 10.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-1-prop-1-en-2-yl-3a-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-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 54764618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).