13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate

C67H72Cl3N4O13S3- — CID 644247

IUPAC13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate
SMILESCC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)NCc2ccc(C#C[C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc2)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)[NH+]=3
InChIInChI=1S/C67H73Cl3N4O13S3/c1-34-30-64(3,4)73-56-43(34)28-45-50(46-29-44-35(2)31-65(5,6)74-57(44)62(90(84,85)86)59(46)87-58(45)61(56)89(81,82)83)51-52(63(78)79)53(68)55(70)60(54(51)69)88-33-49(77)71-26-10-8-9-11-48(76)72-32-37-14-12-36(13-15-37)20-24-67(80)25-22-47-42-18-16-38-27-39(75)17-19-40(38)41(42)21-23-66(47,67)7/h12-15,17,19,27-29,34-35,41-42,47,73,75,80H,8-11,16,18,21-23,25-26,30-33H2,1-7H3,(H,71,77)(H,72,76)(H,78,79)(H,81,82,83)(H,84,85,86)/p-1/t34?,35?,41-,42-,47+,66+,67+/m1/s1
InChIKeyMWIAPFWKRWOBFZ-DLNLRAMYSA-M
MW1343.89 g/mol
LogP9.62
Rot. Bonds15

About 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate

13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate (PubChem CID 644247) has the molecular formula C67H72Cl3N4O13S3- and a molecular weight of 1343.89 g/mol. Its IUPAC name is 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate.

Molecular Properties

Compound Name13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate
PubChem CID644247
Molecular FormulaC67H72Cl3N4O13S3-
Molecular Weight1343.89 g/mol
Exact Mass1341.33
IUPAC Name13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate
SMILESCC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)NCc2ccc(C#C[C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc2)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)[NH+]=3
InChIInChI=1S/C67H73Cl3N4O13S3/c1-34-30-64(3,4)73-56-43(34)28-45-50(46-29-44-35(2)31-65(5,6)74-57(44)62(90(84,85)86)59(46)87-58(45)61(56)89(81,82)83)51-52(63(78)79)53(68)55(70)60(54(51)69)88-33-49(77)71-26-10-8-9-11-48(76)72-32-37-14-12-36(13-15-37)20-24-67(80)25-22-47-42-18-16-38-27-39(75)17-19-40(38)41(42)21-23-66(47,67)7/h12-15,17,19,27-29,34-35,41-42,47,73,75,80H,8-11,16,18,21-23,25-26,30-33H2,1-7H3,(H,71,77)(H,72,76)(H,78,79)(H,81,82,83)(H,84,85,86)/p-1/t34?,35?,41-,42-,47+,66+,67+/m1/s1
InChIKeyMWIAPFWKRWOBFZ-DLNLRAMYSA-M
XLogP9.62
TPSA285.59 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001343.89
LogP ≤ 59.62
H-Bond Donors ≤ 57
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate?
The IUPAC name of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate (CID 644247) is 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate.
What is the SMILES notation for 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate?
The canonical SMILES for 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate is CC1CC(C)(C)Nc2c1cc1c(c2S(=O)(=O)[O-])Oc2c(S(=O)(=O)[O-])c3c(cc2=C1c1c(Cl)c(SCC(=O)NCCCCCC(=O)NCc2ccc(C#C[C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)cc2)c(Cl)c(Cl)c1C(=O)O)C(C)CC(C)(C)[NH+]=3.
What is the InChIKey of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate?
The InChIKey is MWIAPFWKRWOBFZ-DLNLRAMYSA-M. The full InChI is InChI=1S/C67H73Cl3N4O13S3/c1-34-30-64(3,4)73-56-43(34)28-45-50(46-29-44-35(2)31-65(5,6)74-57(44)62(90(84,85)86)59(46)87-58(45)61(56)89(81,82)83)51-52(63(78)79)53(68)55(70)60(54(51)69)88-33-49(77)71-26-10-8-9-11-48(76)72-32-37-14-12-36(13-15-37)20-24-67(80)25-22-47-42-18-16-38-27-39(75)17-19-40(38)41(42)21-23-66(47,67)7/h12-15,17,19,27-29,34-35,41-42,47,73,75,80H,8-11,16,18,21-23,25-26,30-33H2,1-7H3,(H,71,77)(H,72,76)(H,78,79)(H,81,82,83)(H,84,85,86)/p-1/t34?,35?,41-,42-,47+,66+,67+/m1/s1.
What are the key properties of 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate?
13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate has a molecular weight of 1343.89 g/mol, XLogP of 9.62, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-carboxy-3,4,6-trichloro-5-[2-[[6-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methylamino]-6-oxohexyl]amino]-2-oxoethyl]sulfanylphenyl]-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaene-4,22-disulfonate is sourced from PubChem (CID 644247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).