4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium

C73H96IN6O25S3Y- — CID 58999496

About 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium

4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium (PubChem CID 58999496) has the molecular formula C73H96IN6O25S3Y- and a molecular weight of 1769.60 g/mol. Its IUPAC name is 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium.

Molecular Properties

• Compound Name: 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium
• PubChem CID: 58999496
• Molecular Formula: C73H96IN6O25S3Y-
• Molecular Weight: 1769.60 g/mol
• Exact Mass: 1768.37
• IUPAC Name: 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium
• SMILES: CCN(C(C)=O)[C@H]1CO[C@@H](O[C@H]2[C@H](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([NH-])=O)cc3)O[C@H](C)C(NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.[Y]
• InChI: InChI=1S/C73H97IN6O25S3.Y/c1-15-80(41(7)81)45-35-98-52(32-49(45)92-10)103-65-60(87)57(79-105-53-31-46(82)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(83)58(76-71(90)96-14)55(48)44(73)27-30-106-108-72(8,9)34-51(85)78-77-37(3)42-23-25-43(26-24-42)97-29-20-22-50(75)84;/h16-17,23-27,38-40,45-46,48-49,52-53,57,59-61,64-65,67,69-70,79,82,86-88,91H,15,20,22,29-35H2,1-14H3,(H4,75,76,78,84,85,90);/p-1/b17-16-,44-27+,77-37+;/t38-,39+,40-,45+,46+,48-,49+,52+,53+,57?,59+,60+,61-,64-,65-,67-,69+,70+,73+;/m1./s1
• InChIKey: KJSQSSKCUHMTPI-OXZGHCNSSA-M
• XLogP: 5.62
• TPSA: 408.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1769.60
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium?

The IUPAC name of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium (CID 58999496) is 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium.

What is the SMILES notation for 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium?

The canonical SMILES for 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium is CCN(C(C)=O)[C@H]1CO[C@@H](O[C@H]2[C@H](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([NH-])=O)cc3)O[C@H](C)C(NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.[Y].

What is the InChIKey of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium?

The InChIKey is KJSQSSKCUHMTPI-OXZGHCNSSA-M. The full InChI is InChI=1S/C73H97IN6O25S3.Y/c1-15-80(41(7)81)45-35-98-52(32-49(45)92-10)103-65-60(87)57(79-105-53-31-46(82)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(83)58(76-71(90)96-14)55(48)44(73)27-30-106-108-72(8,9)34-51(85)78-77-37(3)42-23-25-43(26-24-42)97-29-20-22-50(75)84;/h16-17,23-27,38-40,45-46,48-49,52-53,57,59-61,64-65,67,69-70,79,82,86-88,91H,15,20,22,29-35H2,1-14H3,(H4,75,76,78,84,85,90);/p-1/b17-16-,44-27+,77-37+;/t38-,39+,40-,45+,46+,48-,49+,52+,53+,57?,59+,60+,61-,64-,65-,67-,69+,70+,73+;/m1./s1.

What are the key properties of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium?

4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium has a molecular weight of 1769.60 g/mol, XLogP of 5.62, 31 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,9R)-2-[(2R,3R,4S,6R)-3-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-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]butanoylazanide;yttrium is sourced from PubChem (CID 58999496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).