3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid

C63H111N3O20 — CID 139586922

IUPAC3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid
SMILESC/N=C(\NC)NCCCCC/C=C(\C)CC(C)C1OC(=O)C(C)C(O)C(C)=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)C=CC=CC1C)CC(O)C2O
InChIInChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)30-45(68)28-46(84-57(79)33-56(77)78)27-44(67)29-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15?,20-16?,35-18+,37-22?
InChIKeyXGOQJIDPITWMBQ-MBYNJCDZSA-N
MW1230.58 g/mol
LogP2.82
Rot. Bonds12

About 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid

3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid (PubChem CID 139586922) has the molecular formula C63H111N3O20 and a molecular weight of 1230.58 g/mol. Its IUPAC name is 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid
PubChem CID139586922
Molecular FormulaC63H111N3O20
Molecular Weight1230.58 g/mol
Exact Mass1229.78
IUPAC Name3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid
SMILESC/N=C(\NC)NCCCCC/C=C(\C)CC(C)C1OC(=O)C(C)C(O)C(C)=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)C=CC=CC1C)CC(O)C2O
InChIInChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)30-45(68)28-46(84-57(79)33-56(77)78)27-44(67)29-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15?,20-16?,35-18+,37-22?
InChIKeyXGOQJIDPITWMBQ-MBYNJCDZSA-N
XLogP2.82
TPSA398.54 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.58
LogP ≤ 52.82
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid (CID 139586922) is 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid is C/N=C(\NC)NCCCCC/C=C(\C)CC(C)C1OC(=O)C(C)C(O)C(C)=CCC(O)C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)C=CC=CC1C)CC(O)C2O.
What is the InChIKey of 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid?
The InChIKey is XGOQJIDPITWMBQ-MBYNJCDZSA-N. The full InChI is InChI=1S/C63H111N3O20/c1-35(18-14-12-13-17-25-66-62(64-10)65-11)26-39(5)59-38(4)19-15-16-20-48(69)40(6)51(72)30-45(68)28-46(84-57(79)33-56(77)78)27-44(67)29-47-31-54(75)60(81)63(83,86-47)34-55(76)36(2)21-23-49(70)41(7)52(73)32-53(74)42(8)50(71)24-22-37(3)58(80)43(9)61(82)85-59/h15-16,18-20,22,36,38-55,58-60,67-76,80-81,83H,12-14,17,21,23-34H2,1-11H3,(H,77,78)(H2,64,65,66)/b19-15?,20-16?,35-18+,37-22?.
What are the key properties of 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid?
3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid has a molecular weight of 1230.58 g/mol, XLogP of 2.82, 12 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[17-[(E)-10-[(N,N'-dimethylcarbamimidoyl)amino]-4-methyldec-4-en-2-yl]-3,7,9,11,21,25,27,29,31,35,37,38,39-tridecahydroxy-10,16,20,22,26,30,34-heptamethyl-19-oxo-18,41-dioxabicyclo[35.3.1]hentetraconta-12,14,22-trien-5-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 139586922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).