2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid

C49H58N2O12 — CID 163093569

IUPAC2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
SMILESCCCCCC(=CC(=O)OC(C(=O)O)C(CNCC)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c2c1C=C(c1cc(O)c(O)c3c1-c1cccc(O)c1CCC3)CC2CCCNC
InChIInChI=1S/C49H58N2O12/c1-4-6-7-11-26(22-42(57)63-48(49(61)62)36(25-51-5-2)29-20-38(53)46(59)39(54)21-29)33-23-41(56)47(60)43-27(12-10-17-50-3)18-28(19-35(33)43)34-24-40(55)45(58)32-15-8-13-30-31(44(32)34)14-9-16-37(30)52/h9,14,16,19-24,27,36,48,50-56,58-60H,4-8,10-13,15,17-18,25H2,1-3H3,(H,61,62)
InChIKeyMRALJOCHIDSPOJ-UHFFFAOYSA-N
MW867.00 g/mol
LogP7.87
Rot. Bonds18

About 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid

2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid (PubChem CID 163093569) has the molecular formula C49H58N2O12 and a molecular weight of 867.00 g/mol. Its IUPAC name is 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
PubChem CID163093569
Molecular FormulaC49H58N2O12
Molecular Weight867.00 g/mol
Exact Mass866.40
IUPAC Name2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
SMILESCCCCCC(=CC(=O)OC(C(=O)O)C(CNCC)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c2c1C=C(c1cc(O)c(O)c3c1-c1cccc(O)c1CCC3)CC2CCCNC
InChIInChI=1S/C49H58N2O12/c1-4-6-7-11-26(22-42(57)63-48(49(61)62)36(25-51-5-2)29-20-38(53)46(59)39(54)21-29)33-23-41(56)47(60)43-27(12-10-17-50-3)18-28(19-35(33)43)34-24-40(55)45(58)32-15-8-13-30-31(44(32)34)14-9-16-37(30)52/h9,14,16,19-24,27,36,48,50-56,58-60H,4-8,10-13,15,17-18,25H2,1-3H3,(H,61,62)
InChIKeyMRALJOCHIDSPOJ-UHFFFAOYSA-N
XLogP7.87
TPSA249.50 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500867.00
LogP ≤ 57.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid with MolForge

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Related Compounds

(2R,3S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3,4-dihydroxy-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyl]oxy-4-(ethylamino)butanoic acid
CID 162841950
(2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
CID 162857593
(2R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]oct-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 162832899
decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine
CID 10253513
4-hydroxy-3-(1-phenylhexyl)benzoic acid
CID 123966093
ethyl 3-[(E)-1-ethoxy-1-oxonon-2-en-3-yl]benzoate
CID 102250645
1-hydroxydecyl benzoate
CID 54112556
2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 163097708
cyclobutanone;undecanoic acid
CID 53445946
2-(3-chlorophenyl)-N-ethyl-2-octoxyethanamine
CID 63474835
(2,3-dihydroxyphenyl) octanoate
CID 174963851
[(1S)-1-[(2R)-6-oxooxan-2-yl]undecyl] benzoate
CID 102055325

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
The IUPAC name of 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid (CID 163093569) is 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid.
What is the SMILES notation for 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
The canonical SMILES for 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid is CCCCCC(=CC(=O)OC(C(=O)O)C(CNCC)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c2c1C=C(c1cc(O)c(O)c3c1-c1cccc(O)c1CCC3)CC2CCCNC.
What is the InChIKey of 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
The InChIKey is MRALJOCHIDSPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N2O12/c1-4-6-7-11-26(22-42(57)63-48(49(61)62)36(25-51-5-2)29-20-38(53)46(59)39(54)21-29)33-23-41(56)47(60)43-27(12-10-17-50-3)18-28(19-35(33)43)34-24-40(55)45(58)32-15-8-13-30-31(44(32)34)14-9-16-37(30)52/h9,14,16,19-24,27,36,48,50-56,58-60H,4-8,10-13,15,17-18,25H2,1-3H3,(H,61,62).
What are the key properties of 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid?
2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid has a molecular weight of 867.00 g/mol, XLogP of 7.87, 18 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,4-dihydroxy-5-[3-(methylamino)propyl]-7-(5,6,12-trihydroxy-3-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl)-5,6-dihydronaphthalen-1-yl]oct-2-enoyloxy]-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid is sourced from PubChem (CID 163093569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).