3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid

C53H93N3O17 — CID 6440918

IUPAC3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
SMILESCC(CCC/C=C/CCCN=C(N)N)CC(C)C1OC(=O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C=C\C1C)CC(O)C2O
InChIInChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)/b9-8+,19-16-,20-17+
InChIKeyGZWCSBWYVZFWGF-QVYWFGRKSA-N
MW1044.33 g/mol
LogP2.49
Rot. Bonds14

About 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid

3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid (PubChem CID 6440918) has the molecular formula C53H93N3O17 and a molecular weight of 1044.33 g/mol. Its IUPAC name is 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
PubChem CID6440918
Molecular FormulaC53H93N3O17
Molecular Weight1044.33 g/mol
Exact Mass1043.65
IUPAC Name3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
SMILESCC(CCC/C=C/CCCN=C(N)N)CC(C)C1OC(=O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C=C\C1C)CC(O)C2O
InChIInChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)/b9-8+,19-16-,20-17+
InChIKeyGZWCSBWYVZFWGF-QVYWFGRKSA-N
XLogP2.49
TPSA365.83 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.33
LogP ≤ 52.49
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid (CID 6440918) is 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid is CC(CCC/C=C/CCCN=C(N)N)CC(C)C1OC(=O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C=C\C1C)CC(O)C2O.
What is the InChIKey of 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid?
The InChIKey is GZWCSBWYVZFWGF-QVYWFGRKSA-N. The full InChI is InChI=1S/C53H93N3O17/c1-30(14-12-10-8-9-11-13-21-56-52(54)55)22-34(5)50-33(4)16-19-41(59)35(6)43(61)24-37(57)23-38(71-49(68)28-47(65)66)25-39-26-45(63)51(69)53(70,73-39)29-46(64)32(3)15-18-40(58)36(7)44(62)27-42(60)31(2)17-20-48(67)72-50/h8-9,16-17,19-20,30-46,50-51,57-64,69-70H,10-15,18,21-29H2,1-7H3,(H,65,66)(H4,54,55,56)/b9-8+,19-16-,20-17+.
What are the key properties of 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid?
3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid has a molecular weight of 1044.33 g/mol, XLogP of 2.49, 14 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10Z,16E)-13-[(E)-12-(diaminomethylideneamino)-4-methyldodec-8-en-2-yl]-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 6440918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).