9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol

C47H61N3O6S2 — CID 163132333

IUPAC9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol
SMILESCCC12C#CC3C=C4CCc5cc(O)c(OC6CC(Cc7ccc[nH]7)C7=CCNC(N)=C7CSSCC(CO)C6O)cc5C4CC(O)C3C(O)C3CC(CCC1C3)C2
InChIInChI=1S/C47H61N3O6S2/c1-2-47-11-9-29-15-27-6-7-28-18-39(52)41(21-37(28)36(27)20-40(53)43(29)45(55)31-14-26(22-47)5-8-33(47)16-31)56-42-19-30(17-34-4-3-12-49-34)35-10-13-50-46(48)38(35)25-58-57-24-32(23-51)44(42)54/h3-4,10,12,15,18,21,26,29-33,36,40,42-45,49-55H,2,5-8,13-14,16-17,19-20,22-25,48H2,1H3
InChIKeyGPRGZRZKDVPHSP-UHFFFAOYSA-N
MW828.15 g/mol
LogP6.33
Rot. Bonds6

About 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol

9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol (PubChem CID 163132333) has the molecular formula C47H61N3O6S2 and a molecular weight of 828.15 g/mol. Its IUPAC name is 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol.

Molecular Properties

Compound Name9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol
PubChem CID163132333
Molecular FormulaC47H61N3O6S2
Molecular Weight828.15 g/mol
Exact Mass827.40
IUPAC Name9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol
SMILESCCC12C#CC3C=C4CCc5cc(O)c(OC6CC(Cc7ccc[nH]7)C7=CCNC(N)=C7CSSCC(CO)C6O)cc5C4CC(O)C3C(O)C3CC(CCC1C3)C2
InChIInChI=1S/C47H61N3O6S2/c1-2-47-11-9-29-15-27-6-7-28-18-39(52)41(21-37(28)36(27)20-40(53)43(29)45(55)31-14-26(22-47)5-8-33(47)16-31)56-42-19-30(17-34-4-3-12-49-34)35-10-13-50-46(48)38(35)25-58-57-24-32(23-51)44(42)54/h3-4,10,12,15,18,21,26,29-33,36,40,42-45,49-55H,2,5-8,13-14,16-17,19-20,22-25,48H2,1H3
InChIKeyGPRGZRZKDVPHSP-UHFFFAOYSA-N
XLogP6.33
TPSA164.22 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.15
LogP ≤ 56.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol?
The IUPAC name of 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol (CID 163132333) is 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol.
What is the SMILES notation for 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol?
The canonical SMILES for 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol is CCC12C#CC3C=C4CCc5cc(O)c(OC6CC(Cc7ccc[nH]7)C7=CCNC(N)=C7CSSCC(CO)C6O)cc5C4CC(O)C3C(O)C3CC(CCC1C3)C2.
What is the InChIKey of 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol?
The InChIKey is GPRGZRZKDVPHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N3O6S2/c1-2-47-11-9-29-15-27-6-7-28-18-39(52)41(21-37(28)36(27)20-40(53)43(29)45(55)31-14-26(22-47)5-8-33(47)16-31)56-42-19-30(17-34-4-3-12-49-34)35-10-13-50-46(48)38(35)25-58-57-24-32(23-51)44(42)54/h3-4,10,12,15,18,21,26,29-33,36,40,42-45,49-55H,2,5-8,13-14,16-17,19-20,22-25,48H2,1H3.
What are the key properties of 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol?
9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol has a molecular weight of 828.15 g/mol, XLogP of 6.33, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[15-amino-7-hydroxy-6-(hydroxymethyl)-10-(1H-pyrrol-2-ylmethyl)-3,4-dithia-14-azabicyclo[9.4.0]pentadeca-1(15),11-dien-8-yl]oxy]-20-ethylhexacyclo[20.4.1.03,17.06,15.07,12.020,25]heptacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol is sourced from PubChem (CID 163132333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).