3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid

C46H55NO4 — CID 54759764

IUPAC3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(-c7cnc8ccccc8c7C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C46H55NO4/c1-27(2)30-18-23-46(41(50)51)25-24-44(6)34(39(30)46)16-17-37-43(5)21-19-33(42(3,4)36(43)20-22-45(37,44)7)29-14-12-28(13-15-29)32-26-47-35-11-9-8-10-31(35)38(32)40(48)49/h8-15,19,26,30,34,36-37,39H,1,16-18,20-25H2,2-7H3,(H,48,49)(H,50,51)/t30-,34+,36-,37+,39+,43-,44+,45+,46-/m0/s1
InChIKeyCWQBJANRMDYHGX-GKOKZAAVSA-N
MW685.95 g/mol
LogP11.34
Rot. Bonds5

About 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid

3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid (PubChem CID 54759764) has the molecular formula C46H55NO4 and a molecular weight of 685.95 g/mol. Its IUPAC name is 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid
PubChem CID54759764
Molecular FormulaC46H55NO4
Molecular Weight685.95 g/mol
Exact Mass685.41
IUPAC Name3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(-c7cnc8ccccc8c7C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C46H55NO4/c1-27(2)30-18-23-46(41(50)51)25-24-44(6)34(39(30)46)16-17-37-43(5)21-19-33(42(3,4)36(43)20-22-45(37,44)7)29-14-12-28(13-15-29)32-26-47-35-11-9-8-10-31(35)38(32)40(48)49/h8-15,19,26,30,34,36-37,39H,1,16-18,20-25H2,2-7H3,(H,48,49)(H,50,51)/t30-,34+,36-,37+,39+,43-,44+,45+,46-/m0/s1
InChIKeyCWQBJANRMDYHGX-GKOKZAAVSA-N
XLogP11.34
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.95
LogP ≤ 511.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid?
The IUPAC name of 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid (CID 54759764) is 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid.
What is the SMILES notation for 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid?
The canonical SMILES for 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(-c7cnc8ccccc8c7C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid?
The InChIKey is CWQBJANRMDYHGX-GKOKZAAVSA-N. The full InChI is InChI=1S/C46H55NO4/c1-27(2)30-18-23-46(41(50)51)25-24-44(6)34(39(30)46)16-17-37-43(5)21-19-33(42(3,4)36(43)20-22-45(37,44)7)29-14-12-28(13-15-29)32-26-47-35-11-9-8-10-31(35)38(32)40(48)49/h8-15,19,26,30,34,36-37,39H,1,16-18,20-25H2,2-7H3,(H,48,49)(H,50,51)/t30-,34+,36-,37+,39+,43-,44+,45+,46-/m0/s1.
What are the key properties of 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid?
3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid has a molecular weight of 685.95 g/mol, XLogP of 11.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-carboxy-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]quinoline-4-carboxylic acid is sourced from PubChem (CID 54759764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).