(1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

C40H51N3O6 — CID 163137461

About (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

(1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 163137461) has the molecular formula C40H51N3O6 and a molecular weight of 669.86 g/mol. Its IUPAC name is (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

Molecular Properties

• Compound Name: (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
• PubChem CID: 163137461
• Molecular Formula: C40H51N3O6
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.38
• IUPAC Name: (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
• SMILES: CC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(O[C@@H]4[C@@H](O)[C@H](O)C=C[C@H]4[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1
• InChI: InChI=1S/C40H51N3O6/c1-2-24-6-3-4-8-33(45)38-25(10-9-24)11-12-26(20-35(38)47)27-13-15-32(44)36(21-27)49-40-30(14-16-34(46)39(40)48)31(23-29-7-5-18-42-29)28-17-19-43-37(41)22-28/h5,7,11-18,21-22,24-26,30-31,33-35,38-40,42-48H,2-4,6,8,19-20,23,41H2,1H3/t24-,25+,26+,30-,31+,33-,34+,35+,38+,39-,40-/m0/s1
• InChIKey: IMWUMWLDVTVUKH-RWYAZKLYSA-N
• XLogP: 4.17
• TPSA: 164.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?

The IUPAC name of (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 163137461) is (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

What is the SMILES notation for (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?

The canonical SMILES for (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is CC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(O[C@@H]4[C@@H](O)[C@H](O)C=C[C@H]4[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1.

What is the InChIKey of (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?

The InChIKey is IMWUMWLDVTVUKH-RWYAZKLYSA-N. The full InChI is InChI=1S/C40H51N3O6/c1-2-24-6-3-4-8-33(45)38-25(10-9-24)11-12-26(20-35(38)47)27-13-15-32(44)36(21-27)49-40-30(14-16-34(46)39(40)48)31(23-29-7-5-18-42-29)28-17-19-43-37(41)22-28/h5,7,11-18,21-22,24-26,30-31,33-35,38-40,42-48H,2-4,6,8,19-20,23,41H2,1H3/t24-,25+,26+,30-,31+,33-,34+,35+,38+,39-,40-/m0/s1.

What are the key properties of (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?

(1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 669.86 g/mol, XLogP of 4.17, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,7S,10R,13S,15R)-13-[3-[(1S,2S,5R,6S)-2-[(1S)-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-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 163137461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).