disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate

C42H50N2Na2O10 — CID 135860646

IUPACdisodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate
SMILESCC[C@H](C)[C@H](/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/[C@H](C(=O)[O-])[C@@H](C)CC)c4c3O)c(O)c12)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C42H52N2O10.2Na/c1-11-19(7)33(41(51)52)43-15-25-31-23(27(17(3)4)39(49)35(25)45)13-21(9)29(37(31)47)30-22(10)14-24-28(18(5)6)40(50)36(46)26(32(24)38(30)48)16-44-34(42(53)54)20(8)12-2;;/h13-20,33-34,45-50H,11-12H2,1-10H3,(H,51,52)(H,53,54);;/q;2*+1/p-2/b43-15+,44-16+;;/t19-,20-,33-,34-;;/m0../s1
InChIKeyQVBSYJYBSVNRGX-VXGHYIKSSA-L
MW788.85 g/mol
LogP-0.07
Rot. Bonds13

About disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate

disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate (PubChem CID 135860646) has the molecular formula C42H50N2Na2O10 and a molecular weight of 788.85 g/mol. Its IUPAC name is disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate.

Molecular Properties

Compound Namedisodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate
PubChem CID135860646
Molecular FormulaC42H50N2Na2O10
Molecular Weight788.85 g/mol
Exact Mass788.33
IUPAC Namedisodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate
SMILESCC[C@H](C)[C@H](/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/[C@H](C(=O)[O-])[C@@H](C)CC)c4c3O)c(O)c12)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C42H52N2O10.2Na/c1-11-19(7)33(41(51)52)43-15-25-31-23(27(17(3)4)39(49)35(25)45)13-21(9)29(37(31)47)30-22(10)14-24-28(18(5)6)40(50)36(46)26(32(24)38(30)48)16-44-34(42(53)54)20(8)12-2;;/h13-20,33-34,45-50H,11-12H2,1-10H3,(H,51,52)(H,53,54);;/q;2*+1/p-2/b43-15+,44-16+;;/t19-,20-,33-,34-;;/m0../s1
InChIKeyQVBSYJYBSVNRGX-VXGHYIKSSA-L
XLogP-0.07
TPSA226.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.85
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate?
The IUPAC name of disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate (CID 135860646) is disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate.
What is the SMILES notation for disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate?
The canonical SMILES for disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate is CC[C@H](C)[C@H](/N=C/c1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(/C=N/[C@H](C(=O)[O-])[C@@H](C)CC)c4c3O)c(O)c12)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate?
The InChIKey is QVBSYJYBSVNRGX-VXGHYIKSSA-L. The full InChI is InChI=1S/C42H52N2O10.2Na/c1-11-19(7)33(41(51)52)43-15-25-31-23(27(17(3)4)39(49)35(25)45)13-21(9)29(37(31)47)30-22(10)14-24-28(18(5)6)40(50)36(46)26(32(24)38(30)48)16-44-34(42(53)54)20(8)12-2;;/h13-20,33-34,45-50H,11-12H2,1-10H3,(H,51,52)(H,53,54);;/q;2*+1/p-2/b43-15+,44-16+;;/t19-,20-,33-,34-;;/m0../s1.
What are the key properties of disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate?
disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate has a molecular weight of 788.85 g/mol, XLogP of -0.07, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxylato-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-methylpentanoate is sourced from PubChem (CID 135860646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).