[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate

C40H55NO2 — CID 45269490

IUPAC[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc7ccccc7n6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C40H55NO2/c1-25(2)27-17-20-37(5)23-24-39(7)28(34(27)37)14-16-32-38(6)21-19-33(36(3,4)31(38)18-22-40(32,39)8)43-35(42)30-15-13-26-11-9-10-12-29(26)41-30/h9-13,15,27-28,31-34H,1,14,16-24H2,2-8H3/t27-,28+,31-,32+,33-,34+,37+,38-,39+,40+/m0/s1
InChIKeyKNEMQWJBRARIMP-XQVDVJGVSA-N
MW581.89 g/mol
LogP10.44
Rot. Bonds3

About [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate

[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate (PubChem CID 45269490) has the molecular formula C40H55NO2 and a molecular weight of 581.89 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate
PubChem CID45269490
Molecular FormulaC40H55NO2
Molecular Weight581.89 g/mol
Exact Mass581.42
IUPAC Name[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc7ccccc7n6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C40H55NO2/c1-25(2)27-17-20-37(5)23-24-39(7)28(34(27)37)14-16-32-38(6)21-19-33(36(3,4)31(38)18-22-40(32,39)8)43-35(42)30-15-13-26-11-9-10-12-29(26)41-30/h9-13,15,27-28,31-34H,1,14,16-24H2,2-8H3/t27-,28+,31-,32+,33-,34+,37+,38-,39+,40+/m0/s1
InChIKeyKNEMQWJBRARIMP-XQVDVJGVSA-N
XLogP10.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate?
The IUPAC name of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate (CID 45269490) is [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate?
The canonical SMILES for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc7ccccc7n6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate?
The InChIKey is KNEMQWJBRARIMP-XQVDVJGVSA-N. The full InChI is InChI=1S/C40H55NO2/c1-25(2)27-17-20-37(5)23-24-39(7)28(34(27)37)14-16-32-38(6)21-19-33(36(3,4)31(38)18-22-40(32,39)8)43-35(42)30-15-13-26-11-9-10-12-29(26)41-30/h9-13,15,27-28,31-34H,1,14,16-24H2,2-8H3/t27-,28+,31-,32+,33-,34+,37+,38-,39+,40+/m0/s1.
What are the key properties of [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate?
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate has a molecular weight of 581.89 g/mol, XLogP of 10.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] quinoline-2-carboxylate is sourced from PubChem (CID 45269490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).