(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate

C32H31NO5S — CID 19838592

IUPAC(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate
SMILESCOC1CCC2CC(OC(=O)c3cc(Sc4ccccc4)c4c(c3N)C(=O)c3ccccc3C4=O)CCC2C1
InChIInChI=1S/C32H31NO5S/c1-37-20-13-11-19-16-21(14-12-18(19)15-20)38-32(36)25-17-26(39-22-7-3-2-4-8-22)27-28(29(25)33)31(35)24-10-6-5-9-23(24)30(27)34/h2-10,17-21H,11-16,33H2,1H3
InChIKeyYJRBRRWTOSTKJM-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.34
Rot. Bonds5

About (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate

(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate (PubChem CID 19838592) has the molecular formula C32H31NO5S and a molecular weight of 541.67 g/mol. Its IUPAC name is (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate.

Molecular Properties

Compound Name(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate
PubChem CID19838592
Molecular FormulaC32H31NO5S
Molecular Weight541.67 g/mol
Exact Mass541.19
IUPAC Name(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate
SMILESCOC1CCC2CC(OC(=O)c3cc(Sc4ccccc4)c4c(c3N)C(=O)c3ccccc3C4=O)CCC2C1
InChIInChI=1S/C32H31NO5S/c1-37-20-13-11-19-16-21(14-12-18(19)15-20)38-32(36)25-17-26(39-22-7-3-2-4-8-22)27-28(29(25)33)31(35)24-10-6-5-9-23(24)30(27)34/h2-10,17-21H,11-16,33H2,1H3
InChIKeyYJRBRRWTOSTKJM-UHFFFAOYSA-N
XLogP6.34
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate?
The IUPAC name of (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate (CID 19838592) is (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate.
What is the SMILES notation for (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate?
The canonical SMILES for (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate is COC1CCC2CC(OC(=O)c3cc(Sc4ccccc4)c4c(c3N)C(=O)c3ccccc3C4=O)CCC2C1.
What is the InChIKey of (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate?
The InChIKey is YJRBRRWTOSTKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO5S/c1-37-20-13-11-19-16-21(14-12-18(19)15-20)38-32(36)25-17-26(39-22-7-3-2-4-8-22)27-28(29(25)33)31(35)24-10-6-5-9-23(24)30(27)34/h2-10,17-21H,11-16,33H2,1H3.
What are the key properties of (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate?
(6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-9,10-dioxo-4-phenylsulfanylanthracene-2-carboxylate is sourced from PubChem (CID 19838592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).