7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid

C60H78Cl3N3O27P4S3 — CID 159331610

IUPAC7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid
SMILESCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCCC(=O)CSc3c(Cl)c(Cl)c(OC=O)c(C4=c5cc6c(c(S(=O)(=O)O)c5Oc5c4cc4c(c5S(=O)(=O)O)CC(C)(C)CC4C)=CC(C)(C)CC6C)c3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C60H78Cl3N3O27P4S3/c1-32-23-59(4,5)25-40-36(32)20-38-46(39-21-37-33(2)24-60(6,7)26-41(37)56(100(84,85)86)52(39)91-51(38)55(40)99(81,82)83)47-48(61)54(50(63)49(62)53(47)87-30-67)98-29-35(68)16-12-8-9-13-17-44(70)64-18-14-10-11-15-19-88-96(77,78)92-94(73,74)31-95(75,76)93-97(79,80)89-28-43-42(69)22-45(90-43)66-27-34(3)57(71)65-58(66)72/h20-21,25,27,30,32-33,42-43,45,69H,8-19,22-24,26,28-29,31H2,1-7H3,(H,64,70)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,65,71,72)(H,81,82,83)(H,84,85,86)/t32?,33?,42-,43-,45-/m1/s1
InChIKeyLFAMCUWQQSEOGA-JJWVFWBVSA-N
MW1599.73 g/mol
LogP10.20
Rot. Bonds33

About 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid

7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid (PubChem CID 159331610) has the molecular formula C60H78Cl3N3O27P4S3 and a molecular weight of 1599.73 g/mol. Its IUPAC name is 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid.

Molecular Properties

Compound Name7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid
PubChem CID159331610
Molecular FormulaC60H78Cl3N3O27P4S3
Molecular Weight1599.73 g/mol
Exact Mass1597.20
IUPAC Name7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid
SMILESCc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCCC(=O)CSc3c(Cl)c(Cl)c(OC=O)c(C4=c5cc6c(c(S(=O)(=O)O)c5Oc5c4cc4c(c5S(=O)(=O)O)CC(C)(C)CC4C)=CC(C)(C)CC6C)c3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C60H78Cl3N3O27P4S3/c1-32-23-59(4,5)25-40-36(32)20-38-46(39-21-37-33(2)24-60(6,7)26-41(37)56(100(84,85)86)52(39)91-51(38)55(40)99(81,82)83)47-48(61)54(50(63)49(62)53(47)87-30-67)98-29-35(68)16-12-8-9-13-17-44(70)64-18-14-10-11-15-19-88-96(77,78)92-94(73,74)31-95(75,76)93-97(79,80)89-28-43-42(69)22-45(90-43)66-27-34(3)57(71)65-58(66)72/h20-21,25,27,30,32-33,42-43,45,69H,8-19,22-24,26,28-29,31H2,1-7H3,(H,64,70)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,65,71,72)(H,81,82,83)(H,84,85,86)/t32?,33?,42-,43-,45-/m1/s1
InChIKeyLFAMCUWQQSEOGA-JJWVFWBVSA-N
XLogP10.20
TPSA460.88 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001599.73
LogP ≤ 510.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid with MolForge

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Related Compounds

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
[6-(4-azidobutanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 174331815
[6-[3-[2-(4-ethyltriazol-1-yl)ethoxy]propanoylamino]hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 160858208
[(2R,3S,5R)-2-[[6-[[(2S)-2-amino-3-hydroxypropanoyl]amino]hexoxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 102157111
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
CID 175676040
4-[6-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyhexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59094939
[6-aminohexoxy(hydroxy)phosphoryl] [hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 89021786
3-[2-ethylidene-6-[6-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyhexylcarbamoyl]-3,3-dimethyl-4-(3-sulfopropoxycarbonyl)indol-1-yl]propane-1-sulfonic acid
CID 123831950
[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 92974145
[[(2R,3S,5R)-5-[5-[2-[6-(6-aminohexanoylamino)hexylamino]-2-oxoethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11216354
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[5-[3-[[8-(methylamino)-8-oxooctanoyl]amino]prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140673924
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025

Frequently Asked Questions

What is the IUPAC name of 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid?
The IUPAC name of 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid (CID 159331610) is 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid.
What is the SMILES notation for 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid?
The canonical SMILES for 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid is Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)OP(=O)(O)OCCCCCCNC(=O)CCCCCCC(=O)CSc3c(Cl)c(Cl)c(OC=O)c(C4=c5cc6c(c(S(=O)(=O)O)c5Oc5c4cc4c(c5S(=O)(=O)O)CC(C)(C)CC4C)=CC(C)(C)CC6C)c3Cl)O2)c(=O)[nH]c1=O.
What is the InChIKey of 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid?
The InChIKey is LFAMCUWQQSEOGA-JJWVFWBVSA-N. The full InChI is InChI=1S/C60H78Cl3N3O27P4S3/c1-32-23-59(4,5)25-40-36(32)20-38-46(39-21-37-33(2)24-60(6,7)26-41(37)56(100(84,85)86)52(39)91-51(38)55(40)99(81,82)83)47-48(61)54(50(63)49(62)53(47)87-30-67)98-29-35(68)16-12-8-9-13-17-44(70)64-18-14-10-11-15-19-88-96(77,78)92-94(73,74)31-95(75,76)93-97(79,80)89-28-43-42(69)22-45(90-43)66-27-34(3)57(71)65-58(66)72/h20-21,25,27,30,32-33,42-43,45,69H,8-19,22-24,26,28-29,31H2,1-7H3,(H,64,70)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,65,71,72)(H,81,82,83)(H,84,85,86)/t32?,33?,42-,43-,45-/m1/s1.
What are the key properties of 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid?
7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid has a molecular weight of 1599.73 g/mol, XLogP of 10.20, 33 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,9,17,19,19-hexamethyl-13-[2,4,5-trichloro-6-formyloxy-3-[9-[6-[hydroxy-[hydroxy-[[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]methyl]phosphoryl]oxyphosphoryl]oxyhexylamino]-2,9-dioxononyl]sulfanylphenyl]-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonic acid is sourced from PubChem (CID 159331610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).