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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid

C48H64Cl3N4O20P3S3 — CID 59428555

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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCOP(=O)(O)CP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCNC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)NC(C)(C)CC2C)=NC(C)(C)CC4C)c1Cl
InChIInChI=1S/C48H64Cl3N4O20P3S3/c1-25-21-47(3,4)54-39-27(25)19-29-33(30-20-28-26(2)22-48(5,6)55-40(28)45(81(69,70)71)42(30)74-41(29)44(39)80(66,67)68)34-35(46(58)59)36(49)38(51)43(37(34)50)79-23-32(57)53-17-13-10-11-15-31(56)52-16-12-8-9-14-18-73-78(64,65)75-77(62,63)24-76(60,61)72-7/h19-20,25-26,54H,8-18,21-24H2,1-7H3,(H,52,56)(H,53,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67,68)(H,69,70,71)
InChIKeyANBMISUYANUFKN-UHFFFAOYSA-N
MW1312.53 g/mol
LogP9.35
Rot. Bonds26

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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 59428555) has the molecular formula C48H64Cl3N4O20P3S3 and a molecular weight of 1312.53 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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID59428555
Molecular FormulaC48H64Cl3N4O20P3S3
Molecular Weight1312.53 g/mol
Exact Mass1310.16
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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCOP(=O)(O)CP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCNC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)NC(C)(C)CC2C)=NC(C)(C)CC4C)c1Cl
InChIInChI=1S/C48H64Cl3N4O20P3S3/c1-25-21-47(3,4)54-39-27(25)19-29-33(30-20-28-26(2)22-48(5,6)55-40(28)45(81(69,70)71)42(30)74-41(29)44(39)80(66,67)68)34-35(46(58)59)36(49)38(51)43(37(34)50)79-23-32(57)53-17-13-10-11-15-31(56)52-16-12-8-9-14-18-73-78(64,65)75-77(62,63)24-76(60,61)72-7/h19-20,25-26,54H,8-18,21-24H2,1-7H3,(H,52,56)(H,53,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67,68)(H,69,70,71)
InChIKeyANBMISUYANUFKN-UHFFFAOYSA-N
XLogP9.35
TPSA377.45 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.53
LogP ≤ 59.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid (CID 59428555) 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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid is COP(=O)(O)CP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCNC(=O)CSc1c(Cl)c(Cl)c(C(=O)O)c(C2=c3cc4c(c(S(=O)(=O)O)c3Oc3c2cc2c(c3S(=O)(=O)O)NC(C)(C)CC2C)=NC(C)(C)CC4C)c1Cl.
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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is ANBMISUYANUFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64Cl3N4O20P3S3/c1-25-21-47(3,4)54-39-27(25)19-29-33(30-20-28-26(2)22-48(5,6)55-40(28)45(81(69,70)71)42(30)74-41(29)44(39)80(66,67)68)34-35(46(58)59)36(49)38(51)43(37(34)50)79-23-32(57)53-17-13-10-11-15-31(56)52-16-12-8-9-14-18-73-78(64,65)75-77(62,63)24-76(60,61)72-7/h19-20,25-26,54H,8-18,21-24H2,1-7H3,(H,52,56)(H,53,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67,68)(H,69,70,71).
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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 1312.53 g/mol, XLogP of 9.35, 26 rotatable bonds, 9 hydrogen bond donors, and 17 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-[hydroxy-[hydroxy-[[hydroxy(methoxy)phosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 59428555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).