(1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol

C45H62N4O7 — CID 163151666

IUPAC(1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol
SMILESCC[C@H]1C#C[C@H]2C=C3CCc4cc(O)c(O[C@@H]5[C@H](O)[C@@H](O)CC[C@@H]5[C@H](Cc5ccc[nH]5)C5=CCNC(N)=C5)cc4[C@@H]3C[C@@H](O)[C@H]2[C@@H](O)CC[C@H](NC[C@H](C)O)C1
InChIInChI=1S/C45H62N4O7/c1-3-26-6-7-30-18-27-8-9-28-19-39(53)41(23-36(28)35(27)22-40(54)43(30)37(51)12-10-32(17-26)49-24-25(2)50)56-45-33(11-13-38(52)44(45)55)34(21-31-5-4-15-47-31)29-14-16-48-42(46)20-29/h4-5,14-15,18-20,23,25-26,30,32-35,37-38,40,43-45,47-55H,3,8-13,16-17,21-22,24,46H2,1-2H3/t25-,26-,30-,32-,33+,34+,35+,37-,38-,40+,43+,44+,45-/m0/s1
InChIKeyNOLLCBLFVGNQPP-JWHBHJDJSA-N
MW771.01 g/mol
LogP3.65
Rot. Bonds10

About (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol

(1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol (PubChem CID 163151666) has the molecular formula C45H62N4O7 and a molecular weight of 771.01 g/mol. Its IUPAC name is (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol.

Molecular Properties

Compound Name(1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol
PubChem CID163151666
Molecular FormulaC45H62N4O7
Molecular Weight771.01 g/mol
Exact Mass770.46
IUPAC Name(1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol
SMILESCC[C@H]1C#C[C@H]2C=C3CCc4cc(O)c(O[C@@H]5[C@H](O)[C@@H](O)CC[C@@H]5[C@H](Cc5ccc[nH]5)C5=CCNC(N)=C5)cc4[C@@H]3C[C@@H](O)[C@H]2[C@@H](O)CC[C@H](NC[C@H](C)O)C1
InChIInChI=1S/C45H62N4O7/c1-3-26-6-7-30-18-27-8-9-28-19-39(53)41(23-36(28)35(27)22-40(54)43(30)37(51)12-10-32(17-26)49-24-25(2)50)56-45-33(11-13-38(52)44(45)55)34(21-31-5-4-15-47-31)29-14-16-48-42(46)20-29/h4-5,14-15,18-20,23,25-26,30,32-35,37-38,40,43-45,47-55H,3,8-13,16-17,21-22,24,46H2,1-2H3/t25-,26-,30-,32-,33+,34+,35+,37-,38-,40+,43+,44+,45-/m0/s1
InChIKeyNOLLCBLFVGNQPP-JWHBHJDJSA-N
XLogP3.65
TPSA196.48 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.01
LogP ≤ 53.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol?
The IUPAC name of (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol (CID 163151666) is (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol.
What is the SMILES notation for (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol?
The canonical SMILES for (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol is CC[C@H]1C#C[C@H]2C=C3CCc4cc(O)c(O[C@@H]5[C@H](O)[C@@H](O)CC[C@@H]5[C@H](Cc5ccc[nH]5)C5=CCNC(N)=C5)cc4[C@@H]3C[C@@H](O)[C@H]2[C@@H](O)CC[C@H](NC[C@H](C)O)C1.
What is the InChIKey of (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol?
The InChIKey is NOLLCBLFVGNQPP-JWHBHJDJSA-N. The full InChI is InChI=1S/C45H62N4O7/c1-3-26-6-7-30-18-27-8-9-28-19-39(53)41(23-36(28)35(27)22-40(54)43(30)37(51)12-10-32(17-26)49-24-25(2)50)56-45-33(11-13-38(52)44(45)55)34(21-31-5-4-15-47-31)29-14-16-48-42(46)20-29/h4-5,14-15,18-20,23,25-26,30,32-35,37-38,40,43-45,47-55H,3,8-13,16-17,21-22,24,46H2,1-2H3/t25-,26-,30-,32-,33+,34+,35+,37-,38-,40+,43+,44+,45-/m0/s1.
What are the key properties of (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol?
(1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol has a molecular weight of 771.01 g/mol, XLogP of 3.65, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,14R,15R,16S,19S,21R)-9-[(1S,2R,3S,6R)-6-[(1S)-1-(6-amino-1,2-dihydropyridin-4-yl)-2-(1H-pyrrol-2-yl)ethyl]-2,3-dihydroxycyclohexyl]oxy-21-ethyl-19-[[(2S)-2-hydroxypropyl]amino]tetracyclo[13.8.0.03,12.06,11]tricosa-2,6,8,10-tetraen-22-yne-8,14,16-triol is sourced from PubChem (CID 163151666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).