4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid

C73H96IN5O26S3 — CID 58012623

IUPAC4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid
SMILESCCN(C(C)=O)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)N/N=C(\C)c3ccc(OCCCC(=O)O)cc3)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C73H96IN5O26S3/c1-15-79(41(7)80)45-35-98-52(32-49(45)92-10)103-65-60(87)57(78-105-53-31-46(81)67(40(6)99-53)107-68(89)54-36(2)56(74)63(66(95-13)62(54)93-11)104-69-61(88)64(94-12)59(86)39(5)101-69)38(4)100-70(65)102-48-21-18-16-17-19-28-73(91)33-47(82)58(75-71(90)96-14)55(48)44(73)27-30-106-108-72(8,9)34-50(83)77-76-37(3)42-23-25-43(26-24-42)97-29-20-22-51(84)85/h16-17,23-27,38-40,45-46,48-49,52-53,57,59-61,64-65,67,69-70,78,81,86-88,91H,15,20,22,29-35H2,1-14H3,(H,75,90)(H,77,83)(H,84,85)/b17-16-,44-27+,76-37+/t38?,39?,40?,45?,46?,48-,49?,52?,53?,57?,59?,60?,61?,64?,65?,67?,69?,70?,73-/m0/s1
InChIKeyCCXWBIXOEMLBQN-FCUPAJOJSA-N
MW1682.68 g/mol
LogP5.13
Rot. Bonds31

About 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid

4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid (PubChem CID 58012623) has the molecular formula C73H96IN5O26S3 and a molecular weight of 1682.68 g/mol. Its IUPAC name is 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid
PubChem CID58012623
Molecular FormulaC73H96IN5O26S3
Molecular Weight1682.68 g/mol
Exact Mass1681.46
IUPAC Name4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid
SMILESCCN(C(C)=O)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)N/N=C(\C)c3ccc(OCCCC(=O)O)cc3)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC
InChIInChI=1S/C73H96IN5O26S3/c1-15-79(41(7)80)45-35-98-52(32-49(45)92-10)103-65-60(87)57(78-105-53-31-46(81)67(40(6)99-53)107-68(89)54-36(2)56(74)63(66(95-13)62(54)93-11)104-69-61(88)64(94-12)59(86)39(5)101-69)38(4)100-70(65)102-48-21-18-16-17-19-28-73(91)33-47(82)58(75-71(90)96-14)55(48)44(73)27-30-106-108-72(8,9)34-50(83)77-76-37(3)42-23-25-43(26-24-42)97-29-20-22-51(84)85/h16-17,23-27,38-40,45-46,48-49,52-53,57,59-61,64-65,67,69-70,78,81,86-88,91H,15,20,22,29-35H2,1-14H3,(H,75,90)(H,77,83)(H,84,85)/b17-16-,44-27+,76-37+/t38?,39?,40?,45?,46?,48-,49?,52?,53?,57?,59?,60?,61?,64?,65?,67?,69?,70?,73-/m0/s1
InChIKeyCCXWBIXOEMLBQN-FCUPAJOJSA-N
XLogP5.13
TPSA404.71 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds31
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.68
LogP ≤ 55.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid (CID 58012623) is 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid is CCN(C(C)=O)C1COC(OC2C(O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSC(C)(C)CC(=O)N/N=C(\C)c3ccc(OCCCC(=O)O)cc3)OC(C)C(NOC3CC(O)C(SC(=O)c4c(C)c(I)c(OC5OC(C)C(O)C(OC)C5O)c(OC)c4OC)C(C)O3)C2O)CC1OC.
What is the InChIKey of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid?
The InChIKey is CCXWBIXOEMLBQN-FCUPAJOJSA-N. The full InChI is InChI=1S/C73H96IN5O26S3/c1-15-79(41(7)80)45-35-98-52(32-49(45)92-10)103-65-60(87)57(78-105-53-31-46(81)67(40(6)99-53)107-68(89)54-36(2)56(74)63(66(95-13)62(54)93-11)104-69-61(88)64(94-12)59(86)39(5)101-69)38(4)100-70(65)102-48-21-18-16-17-19-28-73(91)33-47(82)58(75-71(90)96-14)55(48)44(73)27-30-106-108-72(8,9)34-50(83)77-76-37(3)42-23-25-43(26-24-42)97-29-20-22-51(84)85/h16-17,23-27,38-40,45-46,48-49,52-53,57,59-61,64-65,67,69-70,78,81,86-88,91H,15,20,22,29-35H2,1-14H3,(H,75,90)(H,77,83)(H,84,85)/b17-16-,44-27+,76-37+/t38?,39?,40?,45?,46?,48-,49?,52?,53?,57?,59?,60?,61?,64?,65?,67?,69?,70?,73-/m0/s1.
What are the key properties of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid?
4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid has a molecular weight of 1682.68 g/mol, XLogP of 5.13, 31 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-N-[[3-[[(2E)-2-[(2S,5Z,9R)-2-[3-[5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[5-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoic acid is sourced from PubChem (CID 58012623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).