2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid

C67H73Cl3N4O13S3 — CID 644248

IUPAC2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid
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)N=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)/t34?,35?,41-,42-,47+,66+,67+/m1/s1
InChIKeyMWIAPFWKRWOBFZ-DLNLRAMYSA-N
MW1344.90 g/mol
LogP12.22
Rot. Bonds15

About 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid

2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid (PubChem CID 644248) has the molecular formula C67H73Cl3N4O13S3 and a molecular weight of 1344.90 g/mol. Its IUPAC name is 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid.

Molecular Properties

Compound Name2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid
PubChem CID644248
Molecular FormulaC67H73Cl3N4O13S3
Molecular Weight1344.90 g/mol
Exact Mass1342.34
IUPAC Name2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid
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)N=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)/t34?,35?,41-,42-,47+,66+,67+/m1/s1
InChIKeyMWIAPFWKRWOBFZ-DLNLRAMYSA-N
XLogP12.22
TPSA278.32 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001344.90
LogP ≤ 512.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid?
The IUPAC name of 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid (CID 644248) is 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid.
What is the SMILES notation for 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid?
The canonical SMILES for 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid 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)N=3.
What is the InChIKey of 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid?
The InChIKey is MWIAPFWKRWOBFZ-DLNLRAMYSA-N. 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)/t34?,35?,41-,42-,47+,66+,67+/m1/s1.
What are the key properties of 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid?
2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid has a molecular weight of 1344.90 g/mol, XLogP of 12.22, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-4-[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]sulfanyl-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)benzoic acid is sourced from PubChem (CID 644248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).