7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate

C49H47NO9S — CID 90013909

IUPAC7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
SMILESCc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O.Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C30H30O8.C19H17NOS/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36;1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h7-12,33-38H,1-6H3;3-13H,1-2H3
InChIKeyLPMRPOMUPINZIV-UHFFFAOYSA-N
MW825.98 g/mol
LogP11.33
Rot. Bonds7

About 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate

7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate (PubChem CID 90013909) has the molecular formula C49H47NO9S and a molecular weight of 825.98 g/mol. Its IUPAC name is 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate.

Molecular Properties

Compound Name7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
PubChem CID90013909
Molecular FormulaC49H47NO9S
Molecular Weight825.98 g/mol
Exact Mass825.30
IUPAC Name7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
SMILESCc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O.Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIInChI=1S/C30H30O8.C19H17NOS/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36;1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h7-12,33-38H,1-6H3;3-13H,1-2H3
InChIKeyLPMRPOMUPINZIV-UHFFFAOYSA-N
XLogP11.33
TPSA167.99 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.98
LogP ≤ 511.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate with MolForge

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Related Compounds

7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;propane
CID 142615425
butanedioic acid;7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
CID 11607023
O-naphthalen-2-yl N-methyl-N-phenylcarbamothioate
CID 12513594
bis(cyclododecanone);7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
CID 139058907
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate
CID 87843059
2-phenyl-N-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-8-[[(2-phenylacetyl)hydrazinylidene]methyl]-5-propan-2-ylnaphthalen-2-yl]naphthalen-1-yl]methylideneamino]acetamide
CID 3821964
(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid
CID 135860647
1-N,1-N'-dimethyl-1-N,1-N'-bis(3-methylphenyl)prop-1-ene-1,1-diamine
CID 70524092
2-[1-(N,3-dimethylanilino)ethyl]benzene-1,3-diol
CID 107711796
N-(4-methoxyphenyl)-N,3-dimethylaniline
CID 58090553
O-(2-tert-butyl-4-chlorophenyl) N-methyl-N-(3-methylphenyl)carbamothioate
CID 57137480
N-[4-[4-(N,3-dimethylanilino)phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine;N-[4-[4-(4-methoxy-N-methylanilino)phenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 160743025

Frequently Asked Questions

What is the IUPAC name of 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate?
The IUPAC name of 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate (CID 90013909) is 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate.
What is the SMILES notation for 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate?
The canonical SMILES for 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate is Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O.Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1.
What is the InChIKey of 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate?
The InChIKey is LPMRPOMUPINZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O8.C19H17NOS/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36;1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h7-12,33-38H,1-6H3;3-13H,1-2H3.
What are the key properties of 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate?
7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate has a molecular weight of 825.98 g/mol, XLogP of 11.33, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate is sourced from PubChem (CID 90013909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).