2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid

C70H80Cl3N5O13S3 — CID 177381769

IUPAC2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCNC(=O)CCCCCNC(=O)CSc2c(Cl)c(Cl)c(C(=O)O)c(C3=c4cc5c(c(S(=O)(=O)O)c4Oc4c3cc3c(c4S(=O)(=O)O)NC(C)(C)CC3C)=NC(C)(C)CC5C)c2Cl)cc1)c1ccccc1
InChIInChI=1S/C70H80Cl3N5O13S3/c1-8-47(42-19-13-11-14-20-42)54(43-22-26-45(79)27-23-43)44-24-28-46(29-25-44)90-34-33-74-30-16-9-10-17-31-75-52(80)21-15-12-18-32-76-53(81)39-92-65-59(72)56(57(68(82)83)58(71)60(65)73)55-50-35-48-40(2)37-69(4,5)77-61(48)66(93(84,85)86)63(50)91-64-51(55)36-49-41(3)38-70(6,7)78-62(49)67(64)94(87,88)89/h11,13-14,19-20,22-29,35-36,40-41,74,77,79H,8-10,12,15-18,21,30-34,37-39H2,1-7H3,(H,75,80)(H,76,81)(H,82,83)(H,84,85,86)(H,87,88,89)
InChIKeyCGAUVTQAUJHRRF-UHFFFAOYSA-N
MW1401.99 g/mol
LogP13.98
Rot. Bonds28

About 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid

2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 177381769) has the molecular formula C70H80Cl3N5O13S3 and a molecular weight of 1401.99 g/mol. Its IUPAC name is 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID177381769
Molecular FormulaC70H80Cl3N5O13S3
Molecular Weight1401.99 g/mol
Exact Mass1399.40
IUPAC Name2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCNC(=O)CCCCCNC(=O)CSc2c(Cl)c(Cl)c(C(=O)O)c(C3=c4cc5c(c(S(=O)(=O)O)c4Oc4c3cc3c(c4S(=O)(=O)O)NC(C)(C)CC3C)=NC(C)(C)CC5C)c2Cl)cc1)c1ccccc1
InChIInChI=1S/C70H80Cl3N5O13S3/c1-8-47(42-19-13-11-14-20-42)54(43-22-26-45(79)27-23-43)44-24-28-46(29-25-44)90-34-33-74-30-16-9-10-17-31-75-52(80)21-15-12-18-32-76-53(81)39-92-65-59(72)56(57(68(82)83)58(71)60(65)73)55-50-35-48-40(2)37-69(4,5)77-61(48)66(93(84,85)86)63(50)91-64-51(55)36-49-41(3)38-70(6,7)78-62(49)67(64)94(87,88)89/h11,13-14,19-20,22-29,35-36,40-41,74,77,79H,8-10,12,15-18,21,30-34,37-39H2,1-7H3,(H,75,80)(H,76,81)(H,82,83)(H,84,85,86)(H,87,88,89)
InChIKeyCGAUVTQAUJHRRF-UHFFFAOYSA-N
XLogP13.98
TPSA279.35 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.99
LogP ≤ 513.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid (CID 177381769) is 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid is CCC(=C(c1ccc(O)cc1)c1ccc(OCCNCCCCCCNC(=O)CCCCCNC(=O)CSc2c(Cl)c(Cl)c(C(=O)O)c(C3=c4cc5c(c(S(=O)(=O)O)c4Oc4c3cc3c(c4S(=O)(=O)O)NC(C)(C)CC3C)=NC(C)(C)CC5C)c2Cl)cc1)c1ccccc1.
What is the InChIKey of 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is CGAUVTQAUJHRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H80Cl3N5O13S3/c1-8-47(42-19-13-11-14-20-42)54(43-22-26-45(79)27-23-43)44-24-28-46(29-25-44)90-34-33-74-30-16-9-10-17-31-75-52(80)21-15-12-18-32-76-53(81)39-92-65-59(72)56(57(68(82)83)58(71)60(65)73)55-50-35-48-40(2)37-69(4,5)77-61(48)66(93(84,85)86)63(50)91-64-51(55)36-49-41(3)38-70(6,7)78-62(49)67(64)94(87,88)89/h11,13-14,19-20,22-29,35-36,40-41,74,77,79H,8-10,12,15-18,21,30-34,37-39H2,1-7H3,(H,75,80)(H,76,81)(H,82,83)(H,84,85,86)(H,87,88,89).
What are the key properties of 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid?
2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 1401.99 g/mol, XLogP of 13.98, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-(7,7,9,17,19,19-hexamethyl-4,22-disulfo-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)-4-[2-[[6-[6-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethylamino]hexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 177381769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).