15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol

C43H59N3O7S2 — CID 163178840

IUPAC15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol
SMILESCCC1C#CC2C=CC(c3ccc(O)c(OC4CC(Cc5ccc[nH]5)C5=CCNC(N)=C5CSSCC(CO)C4O)c3)CC(O)C2C(OCCO)CCCC1
InChIInChI=1S/C43H59N3O7S2/c1-2-27-6-3-4-8-38(52-19-18-47)41-28(10-9-27)11-12-29(21-37(41)50)30-13-14-36(49)39(22-30)53-40-23-31(20-33-7-5-16-45-33)34-15-17-46-43(44)35(34)26-55-54-25-32(24-48)42(40)51/h5,7,11-16,22,27-29,31-32,37-38,40-42,45-51H,2-4,6,8,17-21,23-26,44H2,1H3
InChIKeyYIACRWMLMIQPLV-UHFFFAOYSA-N
MW794.09 g/mol
LogP5.40
Rot. Bonds10

About 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol

15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol (PubChem CID 163178840) has the molecular formula C43H59N3O7S2 and a molecular weight of 794.09 g/mol. Its IUPAC name is 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol.

Molecular Properties

Compound Name15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol
PubChem CID163178840
Molecular FormulaC43H59N3O7S2
Molecular Weight794.09 g/mol
Exact Mass793.38
IUPAC Name15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol
SMILESCCC1C#CC2C=CC(c3ccc(O)c(OC4CC(Cc5ccc[nH]5)C5=CCNC(N)=C5CSSCC(CO)C4O)c3)CC(O)C2C(OCCO)CCCC1
InChIInChI=1S/C43H59N3O7S2/c1-2-27-6-3-4-8-38(52-19-18-47)41-28(10-9-27)11-12-29(21-37(41)50)30-13-14-36(49)39(22-30)53-40-23-31(20-33-7-5-16-45-33)34-15-17-46-43(44)35(34)26-55-54-25-32(24-48)42(40)51/h5,7,11-16,22,27-29,31-32,37-38,40-42,45-51H,2-4,6,8,17-21,23-26,44H2,1H3
InChIKeyYIACRWMLMIQPLV-UHFFFAOYSA-N
XLogP5.40
TPSA173.45 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500794.09
LogP ≤ 55.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol?
The IUPAC name of 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol (CID 163178840) is 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol.
What is the SMILES notation for 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol?
The canonical SMILES for 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol is CCC1C#CC2C=CC(c3ccc(O)c(OC4CC(Cc5ccc[nH]5)C5=CCNC(N)=C5CSSCC(CO)C4O)c3)CC(O)C2C(OCCO)CCCC1.
What is the InChIKey of 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol?
The InChIKey is YIACRWMLMIQPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N3O7S2/c1-2-27-6-3-4-8-38(52-19-18-47)41-28(10-9-27)11-12-29(21-37(41)50)30-13-14-36(49)39(22-30)53-40-23-31(20-33-7-5-16-45-33)34-15-17-46-43(44)35(34)26-55-54-25-32(24-48)42(40)51/h5,7,11-16,22,27-29,31-32,37-38,40-42,45-51H,2-4,6,8,17-21,23-26,44H2,1H3.
What are the key properties of 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol?
15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol has a molecular weight of 794.09 g/mol, XLogP of 5.40, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 15-amino-8-[5-[4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-7-ol is sourced from PubChem (CID 163178840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).