[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

C41H54N2O4 — CID 164623209

IUPAC[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)Nc5cnc6ccccc6c5)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C41H54N2O4/c1-25(44)47-33-14-15-39(6)32(36(33,2)3)13-16-41(8)34(39)31(45)22-28-29-23-38(5,18-17-37(29,4)19-20-40(28,41)7)35(46)43-27-21-26-11-9-10-12-30(26)42-24-27/h9-12,21-22,24,29,32-34H,13-20,23H2,1-8H3,(H,43,46)/t29?,32?,33-,34?,37+,38-,39-,40+,41+/m0/s1
InChIKeyXAQVSOGYDHLHGA-FFTJLYNLSA-N
MW638.89 g/mol
LogP9.09
Rot. Bonds3

About [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate

[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (PubChem CID 164623209) has the molecular formula C41H54N2O4 and a molecular weight of 638.89 g/mol. Its IUPAC name is [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
PubChem CID164623209
Molecular FormulaC41H54N2O4
Molecular Weight638.89 g/mol
Exact Mass638.41
IUPAC Name[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)Nc5cnc6ccccc6c5)CC[C@]4(C)CC[C@]23C)C1(C)C
InChIInChI=1S/C41H54N2O4/c1-25(44)47-33-14-15-39(6)32(36(33,2)3)13-16-41(8)34(39)31(45)22-28-29-23-38(5,18-17-37(29,4)19-20-40(28,41)7)35(46)43-27-21-26-11-9-10-12-30(26)42-24-27/h9-12,21-22,24,29,32-34H,13-20,23H2,1-8H3,(H,43,46)/t29?,32?,33-,34?,37+,38-,39-,40+,41+/m0/s1
InChIKeyXAQVSOGYDHLHGA-FFTJLYNLSA-N
XLogP9.09
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.89
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
The IUPAC name of [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate (CID 164623209) is [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate.
What is the SMILES notation for [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
The canonical SMILES for [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)Nc5cnc6ccccc6c5)CC[C@]4(C)CC[C@]23C)C1(C)C.
What is the InChIKey of [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
The InChIKey is XAQVSOGYDHLHGA-FFTJLYNLSA-N. The full InChI is InChI=1S/C41H54N2O4/c1-25(44)47-33-14-15-39(6)32(36(33,2)3)13-16-41(8)34(39)31(45)22-28-29-23-38(5,18-17-37(29,4)19-20-40(28,41)7)35(46)43-27-21-26-11-9-10-12-30(26)42-24-27/h9-12,21-22,24,29,32-34H,13-20,23H2,1-8H3,(H,43,46)/t29?,32?,33-,34?,37+,38-,39-,40+,41+/m0/s1.
What are the key properties of [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate?
[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate has a molecular weight of 638.89 g/mol, XLogP of 9.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-3-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 164623209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).