2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide

C58H88N12O16 — CID 58867938

IUPAC2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide
SMILESCC(C)C(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C(N)=O)C(C)C)C(N)=O)C(N)=O)C(N)=O)C(N)=O)C(=O)NCCCCCNC(=O)CCCOc1c2occc2cc2ccc(=O)oc12)C(N)=O)C(N)=O)C(N)=O)C(N)=O)C(N)=O
InChIInChI=1S/C58H88N12O16/c1-28(2)41(56(67)81)26-38(54(65)79)22-34(50(61)75)18-32(48(59)73)20-36(52(63)77)24-40(25-37(53(64)78)21-33(49(60)74)19-35(51(62)76)23-39(55(66)80)27-42(29(3)4)57(68)82)58(83)70-14-7-5-6-13-69-43(71)9-8-15-84-47-45-31(12-16-85-45)17-30-10-11-44(72)86-46(30)47/h10-12,16-17,28-29,32-42H,5-9,13-15,18-27H2,1-4H3,(H2,59,73)(H2,60,74)(H2,61,75)(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,71)(H,70,83)
InChIKeyRUDOYNDGWVIJGM-UHFFFAOYSA-N
MW1209.41 g/mol
LogP-0.05
Rot. Bonds44

About 2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide

2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide (PubChem CID 58867938) has the molecular formula C58H88N12O16 and a molecular weight of 1209.41 g/mol. Its IUPAC name is 2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide.

Molecular Properties

Compound Name2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide
PubChem CID58867938
Molecular FormulaC58H88N12O16
Molecular Weight1209.41 g/mol
Exact Mass1208.64
IUPAC Name2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide
SMILESCC(C)C(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C(N)=O)C(C)C)C(N)=O)C(N)=O)C(N)=O)C(N)=O)C(=O)NCCCCCNC(=O)CCCOc1c2occc2cc2ccc(=O)oc12)C(N)=O)C(N)=O)C(N)=O)C(N)=O)C(N)=O
InChIInChI=1S/C58H88N12O16/c1-28(2)41(56(67)81)26-38(54(65)79)22-34(50(61)75)18-32(48(59)73)20-36(52(63)77)24-40(25-37(53(64)78)21-33(49(60)74)19-35(51(62)76)23-39(55(66)80)27-42(29(3)4)57(68)82)58(83)70-14-7-5-6-13-69-43(71)9-8-15-84-47-45-31(12-16-85-45)17-30-10-11-44(72)86-46(30)47/h10-12,16-17,28-29,32-42H,5-9,13-15,18-27H2,1-4H3,(H2,59,73)(H2,60,74)(H2,61,75)(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,71)(H,70,83)
InChIKeyRUDOYNDGWVIJGM-UHFFFAOYSA-N
XLogP-0.05
TPSA541.68 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide?
The IUPAC name of 2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide (CID 58867938) is 2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide.
What is the SMILES notation for 2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide?
The canonical SMILES for 2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide is CC(C)C(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C(N)=O)C(C)C)C(N)=O)C(N)=O)C(N)=O)C(N)=O)C(=O)NCCCCCNC(=O)CCCOc1c2occc2cc2ccc(=O)oc12)C(N)=O)C(N)=O)C(N)=O)C(N)=O)C(N)=O.
What is the InChIKey of 2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide?
The InChIKey is RUDOYNDGWVIJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H88N12O16/c1-28(2)41(56(67)81)26-38(54(65)79)22-34(50(61)75)18-32(48(59)73)20-36(52(63)77)24-40(25-37(53(64)78)21-33(49(60)74)19-35(51(62)76)23-39(55(66)80)27-42(29(3)4)57(68)82)58(83)70-14-7-5-6-13-69-43(71)9-8-15-84-47-45-31(12-16-85-45)17-30-10-11-44(72)86-46(30)47/h10-12,16-17,28-29,32-42H,5-9,13-15,18-27H2,1-4H3,(H2,59,73)(H2,60,74)(H2,61,75)(H2,62,76)(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,71)(H,70,83).
What are the key properties of 2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide?
2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide has a molecular weight of 1209.41 g/mol, XLogP of -0.05, 44 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,24-dimethyl-12-N-[5-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutanoylamino]pentyl]pentacosane-2,4,6,8,10,12,14,16,18,20,22-undecacarboxamide is sourced from PubChem (CID 58867938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).