[(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate

C27H29NO5S — CID 18635905

IUPAC[(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate
SMILESCOC1CCC2C[C@H](OC(=O)c3cc(SC)c4c(c3N)C(=O)c3ccccc3C4=O)CC[C@@H]2C1
InChIInChI=1S/C27H29NO5S/c1-32-16-9-7-15-12-17(10-8-14(15)11-16)33-27(31)20-13-21(34-2)22-23(24(20)28)26(30)19-6-4-3-5-18(19)25(22)29/h3-6,13-17H,7-12,28H2,1-2H3/t14-,15?,16?,17-/m1/s1
InChIKeyPPJUAMYMJDMAHT-RDHHWEPZSA-N
MW479.60 g/mol
LogP4.91
Rot. Bonds4

About [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate

[(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate (PubChem CID 18635905) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate
PubChem CID18635905
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name[(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate
SMILESCOC1CCC2C[C@H](OC(=O)c3cc(SC)c4c(c3N)C(=O)c3ccccc3C4=O)CC[C@@H]2C1
InChIInChI=1S/C27H29NO5S/c1-32-16-9-7-15-12-17(10-8-14(15)11-16)33-27(31)20-13-21(34-2)22-23(24(20)28)26(30)19-6-4-3-5-18(19)25(22)29/h3-6,13-17H,7-12,28H2,1-2H3/t14-,15?,16?,17-/m1/s1
InChIKeyPPJUAMYMJDMAHT-RDHHWEPZSA-N
XLogP4.91
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.91
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 [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate with MolForge

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Related Compounds

(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
(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1-amino-4-ethylsulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 14548734
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-butylsulfanyl-9,10-dioxoanthracene-2-carboxylate
CID 14548727
(6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 1,4-diamino-9,10-dioxoanthracene-2-carboxylate
CID 14645649
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 1-amino-4-[(4-methylphenyl)methylamino]-9,10-dioxoanthracene-2-carboxylate
CID 19838610
[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate
CID 18635899
[(2R,4aR)-6-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 9,10-dioxoanthracene-1-carboxylate
CID 70396570
(4-methylphenyl) 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-1-amino-9,10-dioxoanthracene-2-carboxylate
CID 20606632
(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 14149643
(4-methoxycyclohexyl) benzoate
CID 101493670
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969
(3-methoxycyclohexyl) 2,3-difluorobenzoate
CID 62867405

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate (CID 18635905) is [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate is COC1CCC2C[C@H](OC(=O)c3cc(SC)c4c(c3N)C(=O)c3ccccc3C4=O)CC[C@@H]2C1.
What is the InChIKey of [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is PPJUAMYMJDMAHT-RDHHWEPZSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-32-16-9-7-15-12-17(10-8-14(15)11-16)33-27(31)20-13-21(34-2)22-23(24(20)28)26(30)19-6-4-3-5-18(19)25(22)29/h3-6,13-17H,7-12,28H2,1-2H3/t14-,15?,16?,17-/m1/s1.
What are the key properties of [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate?
[(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR)-6-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-methylsulfanyl-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 18635905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).