13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

C43H58N4O7 — CID 163117834

IUPAC13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESCCC1C#CC2C=CC(c3ccc(O)c(OC4C(O)C(O)C=CC4C(Cc4ccc[nH]4)C4=CCNC(N)=C4)c3)CC(O)C2C(O)CCC(NCC(C)O)C1
InChIInChI=1S/C43H58N4O7/c1-3-26-6-7-27-8-9-28(20-38(52)41(27)36(50)14-11-32(19-26)47-24-25(2)48)29-10-13-35(49)39(21-29)54-43-33(12-15-37(51)42(43)53)34(23-31-5-4-17-45-31)30-16-18-46-40(44)22-30/h4-5,8-10,12-13,15-17,21-22,25-28,32-34,36-38,41-43,45-53H,3,11,14,18-20,23-24,44H2,1-2H3
InChIKeyALNTXUGQPABNFU-UHFFFAOYSA-N
MW742.96 g/mol
LogP3.11
Rot. Bonds11

About 13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 163117834) has the molecular formula C43H58N4O7 and a molecular weight of 742.96 g/mol. Its IUPAC name is 13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

Molecular Properties

Compound Name13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
PubChem CID163117834
Molecular FormulaC43H58N4O7
Molecular Weight742.96 g/mol
Exact Mass742.43
IUPAC Name13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESCCC1C#CC2C=CC(c3ccc(O)c(OC4C(O)C(O)C=CC4C(Cc4ccc[nH]4)C4=CCNC(N)=C4)c3)CC(O)C2C(O)CCC(NCC(C)O)C1
InChIInChI=1S/C43H58N4O7/c1-3-26-6-7-27-8-9-28(20-38(52)41(27)36(50)14-11-32(19-26)47-24-25(2)48)29-10-13-35(49)39(21-29)54-43-33(12-15-37(51)42(43)53)34(23-31-5-4-17-45-31)30-16-18-46-40(44)22-30/h4-5,8-10,12-13,15-17,21-22,25-28,32-34,36-38,41-43,45-53H,3,11,14,18-20,23-24,44H2,1-2H3
InChIKeyALNTXUGQPABNFU-UHFFFAOYSA-N
XLogP3.11
TPSA196.48 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.96
LogP ≤ 53.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The IUPAC name of 13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 163117834) is 13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.
What is the SMILES notation for 13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The canonical SMILES for 13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is CCC1C#CC2C=CC(c3ccc(O)c(OC4C(O)C(O)C=CC4C(Cc4ccc[nH]4)C4=CCNC(N)=C4)c3)CC(O)C2C(O)CCC(NCC(C)O)C1.
What is the InChIKey of 13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The InChIKey is ALNTXUGQPABNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N4O7/c1-3-26-6-7-27-8-9-28(20-38(52)41(27)36(50)14-11-32(19-26)47-24-25(2)48)29-10-13-35(49)39(21-29)54-43-33(12-15-37(51)42(43)53)34(23-31-5-4-17-45-31)30-16-18-46-40(44)22-30/h4-5,8-10,12-13,15-17,21-22,25-28,32-34,36-38,41-43,45-53H,3,11,14,18-20,23-24,44H2,1-2H3.
What are the key properties of 13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 742.96 g/mol, XLogP of 3.11, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[2-[1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-5,6-dihydroxycyclohex-3-en-1-yl]oxy-4-hydroxyphenyl]-7-ethyl-5-(2-hydroxypropylamino)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 163117834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).