4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane

C48H61N3O13 — CID 158476401

IUPAC4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane
SMILESCCC(=O)Oc1cc(C[C@H](C)[C@H](C)Cc2ccc(OC(=O)CC)c(OC(=O)NC)c2)ccc1OC(=O)NC.CN=C=O.C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIInChI=1S/C28H36N2O8.C18H22O4.C2H3NO/c1-7-25(31)35-21-11-9-20(16-24(21)38-28(34)30-6)14-18(4)17(3)13-19-10-12-22(37-27(33)29-5)23(15-19)36-26(32)8-2;1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14;1-3-2-4/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,29,33)(H,30,34);3-6,9-12,19-22H,7-8H2,1-2H3;1H3/t17-,18+;11-,12+;/m0../s1
InChIKeyHGZLIOBGEAEMTE-CXBOCFFQSA-N
MW888.02 g/mol
LogP8.33
Rot. Bonds16

About 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane

4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane (PubChem CID 158476401) has the molecular formula C48H61N3O13 and a molecular weight of 888.02 g/mol. Its IUPAC name is 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane.

Molecular Properties

Compound Name4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane
PubChem CID158476401
Molecular FormulaC48H61N3O13
Molecular Weight888.02 g/mol
Exact Mass887.42
IUPAC Name4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane
SMILESCCC(=O)Oc1cc(C[C@H](C)[C@H](C)Cc2ccc(OC(=O)CC)c(OC(=O)NC)c2)ccc1OC(=O)NC.CN=C=O.C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1
InChIInChI=1S/C28H36N2O8.C18H22O4.C2H3NO/c1-7-25(31)35-21-11-9-20(16-24(21)38-28(34)30-6)14-18(4)17(3)13-19-10-12-22(37-27(33)29-5)23(15-19)36-26(32)8-2;1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14;1-3-2-4/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,29,33)(H,30,34);3-6,9-12,19-22H,7-8H2,1-2H3;1H3/t17-,18+;11-,12+;/m0../s1
InChIKeyHGZLIOBGEAEMTE-CXBOCFFQSA-N
XLogP8.33
TPSA239.61 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500888.02
LogP ≤ 58.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane with MolForge

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Related Compounds

[4-[(2S,3R)-4-[3,4-bis(ethylcarbamoyloxy)phenyl]-2,3-dimethylbutyl]-2-(ethylcarbamoyloxy)phenyl] N-ethylcarbamate;N-methylmethanamine
CID 67520504
[4-(bromomethyl)-2-propanoyloxyphenyl] propanoate
CID 22615901
(4-ethyl-2-propanoyloxyphenyl) propanoate
CID 90024003
[5-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate
CID 38363112
4-[4-(4-aminooxy-3-hydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
CID 122490663
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853
[4-(2,3-diamino-3-oxopropyl)-2-propanoyloxyphenyl] propanoate
CID 76723253
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate;tert-butyl N-[(2S)-1-amino-3-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 159323456
[2,5-bis(bromomethyl)phenyl] propanoate
CID 134898063
3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid
CID 123213816

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane?
The IUPAC name of 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane (CID 158476401) is 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane.
What is the SMILES notation for 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane?
The canonical SMILES for 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane is CCC(=O)Oc1cc(C[C@H](C)[C@H](C)Cc2ccc(OC(=O)CC)c(OC(=O)NC)c2)ccc1OC(=O)NC.CN=C=O.C[C@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane?
The InChIKey is HGZLIOBGEAEMTE-CXBOCFFQSA-N. The full InChI is InChI=1S/C28H36N2O8.C18H22O4.C2H3NO/c1-7-25(31)35-21-11-9-20(16-24(21)38-28(34)30-6)14-18(4)17(3)13-19-10-12-22(37-27(33)29-5)23(15-19)36-26(32)8-2;1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14;1-3-2-4/h9-12,15-18H,7-8,13-14H2,1-6H3,(H,29,33)(H,30,34);3-6,9-12,19-22H,7-8H2,1-2H3;1H3/t17-,18+;11-,12+;/m0../s1.
What are the key properties of 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane?
4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane has a molecular weight of 888.02 g/mol, XLogP of 8.33, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol;[4-[(2R,3S)-2,3-dimethyl-4-[4-(methylcarbamoyloxy)-3-propanoyloxyphenyl]butyl]-2-(methylcarbamoyloxy)phenyl] propanoate;methylimino(oxo)methane is sourced from PubChem (CID 158476401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).