[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate

C40H55NO2 — CID 42598961

IUPAC[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=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/c1-25-17-20-37(5)23-24-39(7)28(34(37)26(25)2)14-16-32-38(6)21-19-33(36(3,4)31(38)18-22-40(32,39)8)43-35(42)30-15-13-27-11-9-10-12-29(27)41-30/h9-15,25-26,31-34H,16-24H2,1-8H3/t25-,26+,31+,32-,33+,34+,37-,38+,39-,40-/m1/s1
InChIKeyYNUSFIZWZSYNAU-PJVKXHDOSA-N
MW581.89 g/mol
LogP10.44
Rot. Bonds2

About [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate

[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate (PubChem CID 42598961) has the molecular formula C40H55NO2 and a molecular weight of 581.89 g/mol. Its IUPAC name is [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate
PubChem CID42598961
Molecular FormulaC40H55NO2
Molecular Weight581.89 g/mol
Exact Mass581.42
IUPAC Name[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=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/c1-25-17-20-37(5)23-24-39(7)28(34(37)26(25)2)14-16-32-38(6)21-19-33(36(3,4)31(38)18-22-40(32,39)8)43-35(42)30-15-13-27-11-9-10-12-29(27)41-30/h9-15,25-26,31-34H,16-24H2,1-8H3/t25-,26+,31+,32-,33+,34+,37-,38+,39-,40-/m1/s1
InChIKeyYNUSFIZWZSYNAU-PJVKXHDOSA-N
XLogP10.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate?
The IUPAC name of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate (CID 42598961) is [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate?
The canonical SMILES for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=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 [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate?
The InChIKey is YNUSFIZWZSYNAU-PJVKXHDOSA-N. The full InChI is InChI=1S/C40H55NO2/c1-25-17-20-37(5)23-24-39(7)28(34(37)26(25)2)14-16-32-38(6)21-19-33(36(3,4)31(38)18-22-40(32,39)8)43-35(42)30-15-13-27-11-9-10-12-29(27)41-30/h9-15,25-26,31-34H,16-24H2,1-8H3/t25-,26+,31+,32-,33+,34+,37-,38+,39-,40-/m1/s1.
What are the key properties of [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate?
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate has a molecular weight of 581.89 g/mol, XLogP of 10.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] quinoline-2-carboxylate is sourced from PubChem (CID 42598961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).