quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

C40H53NO4 — CID 70691894

IUPACquinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6cccc7cccnc67)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C40H53NO4/c1-35(2)30-13-16-40(7)33(38(30,5)15-14-31(35)43)29(42)22-27-28-23-37(4,18-17-36(28,3)19-20-39(27,40)6)34(44)45-24-26-11-8-10-25-12-9-21-41-32(25)26/h8-12,21-22,28,30-31,33,43H,13-20,23-24H2,1-7H3/t28-,30-,31-,33+,36+,37-,38-,39+,40+/m0/s1
InChIKeyXJHWVEYLEQFABR-WXONLLKRSA-N
MW611.87 g/mol
LogP8.62
Rot. Bonds3

About quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (PubChem CID 70691894) has the molecular formula C40H53NO4 and a molecular weight of 611.87 g/mol. Its IUPAC name is quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namequinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
PubChem CID70691894
Molecular FormulaC40H53NO4
Molecular Weight611.87 g/mol
Exact Mass611.40
IUPAC Namequinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILESCC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6cccc7cccnc67)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C40H53NO4/c1-35(2)30-13-16-40(7)33(38(30,5)15-14-31(35)43)29(42)22-27-28-23-37(4,18-17-36(28,3)19-20-39(27,40)6)34(44)45-24-26-11-8-10-25-12-9-21-41-32(25)26/h8-12,21-22,28,30-31,33,43H,13-20,23-24H2,1-7H3/t28-,30-,31-,33+,36+,37-,38-,39+,40+/m0/s1
InChIKeyXJHWVEYLEQFABR-WXONLLKRSA-N
XLogP8.62
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.87
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The IUPAC name of quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (CID 70691894) is quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.
What is the SMILES notation for quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The canonical SMILES for quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCc6cccc7cccnc67)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
The InChIKey is XJHWVEYLEQFABR-WXONLLKRSA-N. The full InChI is InChI=1S/C40H53NO4/c1-35(2)30-13-16-40(7)33(38(30,5)15-14-31(35)43)29(42)22-27-28-23-37(4,18-17-36(28,3)19-20-39(27,40)6)34(44)45-24-26-11-8-10-25-12-9-21-41-32(25)26/h8-12,21-22,28,30-31,33,43H,13-20,23-24H2,1-7H3/t28-,30-,31-,33+,36+,37-,38-,39+,40+/m0/s1.
What are the key properties of quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?
quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate has a molecular weight of 611.87 g/mol, XLogP of 8.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-ylmethyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 70691894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).