1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea

C57H74N2O10 — CID 102126654

IUPAC1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea
SMILESCCCCCCCCNC(=O)NCCCCc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2
InChIInChI=1S/C57H74N2O10/c1-11-12-13-14-15-17-20-58-57(60)59-21-18-16-19-37-22-39-24-41-30-52(65-6)43(32-51(41)64-5)26-45-34-56(69-10)47(36-55(45)68-9)27-46-35-53(66-7)44(33-54(46)67-8)25-42-31-49(62-3)40(29-50(42)63-4)23-38(37)28-48(39)61-2/h22,28-36H,11-21,23-27H2,1-10H3,(H2,58,59,60)
InChIKeyUGTVONZXGGXGQD-UHFFFAOYSA-N
MW947.22 g/mol
LogP11.01
Rot. Bonds21

About 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea

1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea (PubChem CID 102126654) has the molecular formula C57H74N2O10 and a molecular weight of 947.22 g/mol. Its IUPAC name is 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea.

Molecular Properties

Compound Name1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea
PubChem CID102126654
Molecular FormulaC57H74N2O10
Molecular Weight947.22 g/mol
Exact Mass946.53
IUPAC Name1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea
SMILESCCCCCCCCNC(=O)NCCCCc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2
InChIInChI=1S/C57H74N2O10/c1-11-12-13-14-15-17-20-58-57(60)59-21-18-16-19-37-22-39-24-41-30-52(65-6)43(32-51(41)64-5)26-45-34-56(69-10)47(36-55(45)68-9)27-46-35-53(66-7)44(33-54(46)67-8)25-42-31-49(62-3)40(29-50(42)63-4)23-38(37)28-48(39)61-2/h22,28-36H,11-21,23-27H2,1-10H3,(H2,58,59,60)
InChIKeyUGTVONZXGGXGQD-UHFFFAOYSA-N
XLogP11.01
TPSA124.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.22
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea with MolForge

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Related Compounds

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CID 25178444

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea?
The IUPAC name of 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea (CID 102126654) is 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea.
What is the SMILES notation for 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea?
The canonical SMILES for 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea is CCCCCCCCNC(=O)NCCCCc1cc2c(OC)cc1Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)Cc1cc(OC)c(cc1OC)C2.
What is the InChIKey of 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea?
The InChIKey is UGTVONZXGGXGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74N2O10/c1-11-12-13-14-15-17-20-58-57(60)59-21-18-16-19-37-22-39-24-41-30-52(65-6)43(32-51(41)64-5)26-45-34-56(69-10)47(36-55(45)68-9)27-46-35-53(66-7)44(33-54(46)67-8)25-42-31-49(62-3)40(29-50(42)63-4)23-38(37)28-48(39)61-2/h22,28-36H,11-21,23-27H2,1-10H3,(H2,58,59,60).
What are the key properties of 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea?
1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea has a molecular weight of 947.22 g/mol, XLogP of 11.01, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9,14,19,24,26,28,30,32,34-nonamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaenyl)butyl]-3-octylurea is sourced from PubChem (CID 102126654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).