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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol

C54H69N3O6S2 — CID 163119130

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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol
SMILESCCC1Cc2cc(O)c(OC3CC(Cc4ccc[nH]4)C4=CCNC(N)=C4CSSCC(CO)C3O)cc2C2CC(O)C3C(C#CC4(C(C)Cc5ccccc5)CCCC(CC4)C3O)C=C12
InChIInChI=1S/C54H69N3O6S2/c1-3-34-22-37-25-46(59)48(63-49-26-38(23-40-12-8-19-56-40)41-15-20-57-53(55)45(41)31-65-64-30-39(29-58)51(49)61)28-43(37)44-27-47(60)50-36(24-42(34)44)14-18-54(16-7-11-35(13-17-54)52(50)62)32(2)21-33-9-5-4-6-10-33/h4-6,8-10,12,15,19,24-25,28,32,34-36,38-39,44,47,49-52,56-62H,3,7,11,13,16-17,20-23,26-27,29-31,55H2,1-2H3
InChIKeyAWXFLAXBQFPQKU-UHFFFAOYSA-N
MW920.29 g/mol
LogP8.19
Rot. Bonds9

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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol (PubChem CID 163119130) has the molecular formula C54H69N3O6S2 and a molecular weight of 920.29 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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol
PubChem CID163119130
Molecular FormulaC54H69N3O6S2
Molecular Weight920.29 g/mol
Exact Mass919.46
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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol
SMILESCCC1Cc2cc(O)c(OC3CC(Cc4ccc[nH]4)C4=CCNC(N)=C4CSSCC(CO)C3O)cc2C2CC(O)C3C(C#CC4(C(C)Cc5ccccc5)CCCC(CC4)C3O)C=C12
InChIInChI=1S/C54H69N3O6S2/c1-3-34-22-37-25-46(59)48(63-49-26-38(23-40-12-8-19-56-40)41-15-20-57-53(55)45(41)31-65-64-30-39(29-58)51(49)61)28-43(37)44-27-47(60)50-36(24-42(34)44)14-18-54(16-7-11-35(13-17-54)52(50)62)32(2)21-33-9-5-4-6-10-33/h4-6,8-10,12,15,19,24-25,28,32,34-36,38-39,44,47,49-52,56-62H,3,7,11,13,16-17,20-23,26-27,29-31,55H2,1-2H3
InChIKeyAWXFLAXBQFPQKU-UHFFFAOYSA-N
XLogP8.19
TPSA164.22 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.29
LogP ≤ 58.19
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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol with MolForge

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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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol (CID 163119130) 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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol is CCC1Cc2cc(O)c(OC3CC(Cc4ccc[nH]4)C4=CCNC(N)=C4CSSCC(CO)C3O)cc2C2CC(O)C3C(C#CC4(C(C)Cc5ccccc5)CCCC(CC4)C3O)C=C12.
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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol?
The InChIKey is AWXFLAXBQFPQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69N3O6S2/c1-3-34-22-37-25-46(59)48(63-49-26-38(23-40-12-8-19-56-40)41-15-20-57-53(55)45(41)31-65-64-30-39(29-58)51(49)61)28-43(37)44-27-47(60)50-36(24-42(34)44)14-18-54(16-7-11-35(13-17-54)52(50)62)32(2)21-33-9-5-4-6-10-33/h4-6,8-10,12,15,19,24-25,28,32,34-36,38-39,44,47,49-52,56-62H,3,7,11,13,16-17,20-23,26-27,29-31,55H2,1-2H3.
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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol has a molecular weight of 920.29 g/mol, XLogP of 8.19, 9 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]-14-ethyl-20-(1-phenylpropan-2-yl)pentacyclo[18.3.2.03,17.06,15.07,12]pentacosa-7,9,11,15-tetraen-18-yne-2,4,10-triol is sourced from PubChem (CID 163119130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).