2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate

C38H41NO12 — CID 166811482

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(NCCCCC(=O)OCCOCCOCCO)c6c(c(c1C=C(C)C6)c23)c54
InChIInChI=1S/C38H41NO12/c1-19-15-20-27-28-21(16-19)38(48-4)37(45)30-23(42)18-25(47-3)32(34(28)30)31-24(46-2)17-22(41)29(33(27)31)36(44)35(20)39-8-6-5-7-26(43)51-14-13-50-12-11-49-10-9-40/h16-18,39-40,44-45H,5-15H2,1-4H3
InChIKeyRVZIQFOGSFKWMB-UHFFFAOYSA-N
MW703.74 g/mol
LogP4.44
Rot. Bonds17

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate (PubChem CID 166811482) has the molecular formula C38H41NO12 and a molecular weight of 703.74 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate
PubChem CID166811482
Molecular FormulaC38H41NO12
Molecular Weight703.74 g/mol
Exact Mass703.26
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate
SMILESCOc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(NCCCCC(=O)OCCOCCOCCO)c6c(c(c1C=C(C)C6)c23)c54
InChIInChI=1S/C38H41NO12/c1-19-15-20-27-28-21(16-19)38(48-4)37(45)30-23(42)18-25(47-3)32(34(28)30)31-24(46-2)17-22(41)29(33(27)31)36(44)35(20)39-8-6-5-7-26(43)51-14-13-50-12-11-49-10-9-40/h16-18,39-40,44-45H,5-15H2,1-4H3
InChIKeyRVZIQFOGSFKWMB-UHFFFAOYSA-N
XLogP4.44
TPSA179.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate (CID 166811482) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate is COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(NCCCCC(=O)OCCOCCOCCO)c6c(c(c1C=C(C)C6)c23)c54.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate?
The InChIKey is RVZIQFOGSFKWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO12/c1-19-15-20-27-28-21(16-19)38(48-4)37(45)30-23(42)18-25(47-3)32(34(28)30)31-24(46-2)17-22(41)29(33(27)31)36(44)35(20)39-8-6-5-7-26(43)51-14-13-50-12-11-49-10-9-40/h16-18,39-40,44-45H,5-15H2,1-4H3.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate has a molecular weight of 703.74 g/mol, XLogP of 4.44, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,13,16,18(23),20-decaenyl)amino]pentanoate is sourced from PubChem (CID 166811482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).