4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium

C75H100IN6O25S3Y- — CID 58957763

About 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium

4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium (PubChem CID 58957763) has the molecular formula C75H100IN6O25S3Y- and a molecular weight of 1797.65 g/mol. Its IUPAC name is 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),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,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium
• PubChem CID: 58957763
• Molecular Formula: C75H100IN6O25S3Y-
• Molecular Weight: 1797.65 g/mol
• Exact Mass: 1796.40
• IUPAC Name: 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),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#CCC[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@@H](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/C75H101IN6O25S3.Y/c1-15-82(43(7)83)47-37-100-54(34-51(47)94-10)105-67-62(89)59(81-107-55-33-48(84)69(42(6)101-55)109-70(91)56-38(2)58(76)65(68(97-13)64(56)95-11)106-71-63(90)66(96-12)61(88)41(5)103-71)40(4)102-72(67)104-50-23-20-18-16-17-19-21-30-75(93)35-49(85)60(78-73(92)98-14)57(50)46(75)29-32-108-110-74(8,9)36-53(87)80-79-39(3)44-25-27-45(28-26-44)99-31-22-24-52(77)86;/h16,18,25-29,40-42,47-48,50-51,54-55,59,61-63,66-67,69,71-72,81,84,88-90,93H,15,21-22,24,30-37H2,1-14H3,(H4,77,78,80,86,87,92);/p-1/b18-16-,46-29+,79-39+;/t40-,41+,42-,47+,48+,50-,51+,54+,55+,59-,61+,62+,63-,66-,67-,69-,71+,72+,75+;/m1./s1
• InChIKey: LQLKIWMQOAVIOM-PGHSTFMISA-M
• XLogP: 6.40
• TPSA: 408.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1797.65
LogP ≤ 5	6.40
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,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),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,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium (CID 58957763) is 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),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,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),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,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),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#CCC[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@@H](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,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium?

The InChIKey is LQLKIWMQOAVIOM-PGHSTFMISA-M. The full InChI is InChI=1S/C75H101IN6O25S3.Y/c1-15-82(43(7)83)47-37-100-54(34-51(47)94-10)105-67-62(89)59(81-107-55-33-48(84)69(42(6)101-55)109-70(91)56-38(2)58(76)65(68(97-13)64(56)95-11)106-71-63(90)66(96-12)61(88)41(5)103-71)40(4)102-72(67)104-50-23-20-18-16-17-19-21-30-75(93)35-49(85)60(78-73(92)98-14)57(50)46(75)29-32-108-110-74(8,9)36-53(87)80-79-39(3)44-25-27-45(28-26-44)99-31-22-24-52(77)86;/h16,18,25-29,40-42,47-48,50-51,54-55,59,61-63,66-67,69,71-72,81,84,88-90,93H,15,21-22,24,30-37H2,1-14H3,(H4,77,78,80,86,87,92);/p-1/b18-16-,46-29+,79-39+;/t40-,41+,42-,47+,48+,50-,51+,54+,55+,59-,61+,62+,63-,66-,67-,69-,71+,72+,75+;/m1./s1.

What are the key properties of 4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium?

4-[4-[(E)-N-[[3-[[(2E)-2-[(2R,5Z,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium has a molecular weight of 1797.65 g/mol, XLogP of 6.40, 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,11S)-2-[(2R,3R,4S,5S,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-11-hydroxy-14-(methoxycarbonylamino)-13-oxo-15-bicyclo[9.3.1]pentadeca-1(14),5-dien-3,7-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium is sourced from PubChem (CID 58957763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).