13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

C49H70N4O7S2 — CID 163154317

IUPAC13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESCCC1C#CC2C=CC(c3ccc(O)c(OC4CC(Cc5ccc[nH]5)C5=CCNC(N)=C5CSSCC(CO)C4O)c3)CC(O)C2C(O)CCC(NCC(O)C2CCCCC2)C1
InChIInChI=1S/C49H70N4O7S2/c1-2-30-10-11-32-12-13-33(23-43(57)47(32)42(56)17-15-38(21-30)53-26-44(58)31-7-4-3-5-8-31)34-14-16-41(55)45(24-34)60-46-25-35(22-37-9-6-19-51-37)39-18-20-52-49(50)40(39)29-62-61-28-36(27-54)48(46)59/h6,9,12-14,16,18-19,24,30-33,35-36,38,42-44,46-48,51-59H,2-5,7-8,15,17,20-23,25-29,50H2,1H3
InChIKeyONCVDSAPDQJCQN-UHFFFAOYSA-N
MW891.25 g/mol
LogP5.89
Rot. Bonds11

About 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 163154317) has the molecular formula C49H70N4O7S2 and a molecular weight of 891.25 g/mol. Its IUPAC name is 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

Molecular Properties

Compound Name13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
PubChem CID163154317
Molecular FormulaC49H70N4O7S2
Molecular Weight891.25 g/mol
Exact Mass890.47
IUPAC Name13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESCCC1C#CC2C=CC(c3ccc(O)c(OC4CC(Cc5ccc[nH]5)C5=CCNC(N)=C5CSSCC(CO)C4O)c3)CC(O)C2C(O)CCC(NCC(O)C2CCCCC2)C1
InChIInChI=1S/C49H70N4O7S2/c1-2-30-10-11-32-12-13-33(23-43(57)47(32)42(56)17-15-38(21-30)53-26-44(58)31-7-4-3-5-8-31)34-14-16-41(55)45(24-34)60-46-25-35(22-37-9-6-19-51-37)39-18-20-52-49(50)40(39)29-62-61-28-36(27-54)48(46)59/h6,9,12-14,16,18-19,24,30-33,35-36,38,42-44,46-48,51-59H,2-5,7-8,15,17,20-23,25-29,50H2,1H3
InChIKeyONCVDSAPDQJCQN-UHFFFAOYSA-N
XLogP5.89
TPSA196.48 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500891.25
LogP ≤ 55.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The IUPAC name of 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 163154317) is 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.
What is the SMILES notation for 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The canonical SMILES for 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is CCC1C#CC2C=CC(c3ccc(O)c(OC4CC(Cc5ccc[nH]5)C5=CCNC(N)=C5CSSCC(CO)C4O)c3)CC(O)C2C(O)CCC(NCC(O)C2CCCCC2)C1.
What is the InChIKey of 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The InChIKey is ONCVDSAPDQJCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N4O7S2/c1-2-30-10-11-32-12-13-33(23-43(57)47(32)42(56)17-15-38(21-30)53-26-44(58)31-7-4-3-5-8-31)34-14-16-41(55)45(24-34)60-46-25-35(22-37-9-6-19-51-37)39-18-20-52-49(50)40(39)29-62-61-28-36(27-54)48(46)59/h6,9,12-14,16,18-19,24,30-33,35-36,38,42-44,46-48,51-59H,2-5,7-8,15,17,20-23,25-29,50H2,1H3.
What are the key properties of 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 891.25 g/mol, XLogP of 5.89, 11 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[[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]-4-hydroxyphenyl]-5-[(2-cyclohexyl-2-hydroxyethyl)amino]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 163154317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).