4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium

C76H102IN6O25S3Y- — CID 58803842

About 4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium

4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium (PubChem CID 58803842) has the molecular formula C76H102IN6O25S3Y- and a molecular weight of 1811.68 g/mol. Its IUPAC name is 4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium.

Molecular Properties

• Compound Name: 4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium
• PubChem CID: 58803842
• Molecular Formula: C76H102IN6O25S3Y-
• Molecular Weight: 1811.68 g/mol
• Exact Mass: 1810.42
• IUPAC Name: 4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-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)=C(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/C76H103IN6O25S3.Y/c1-15-83(44(7)84)50-38-101-56(35-53(50)95-10)106-68-63(90)60(82-108-57-34-51(85)70(43(6)102-57)110-71(92)58-39(2)59(77)66(69(98-13)65(58)96-11)107-72-64(91)67(97-12)62(89)42(5)104-72)41(4)103-73(68)105-47-23-20-18-16-17-19-21-30-76(94)36-52(86)61(79-74(93)99-14)48(33-47)49(76)29-32-109-111-75(8,9)37-55(88)81-80-40(3)45-25-27-46(28-26-45)100-31-22-24-54(78)87;/h16,18,25-29,41-43,47,50-51,53,56-57,60,62-64,67-68,70,72-73,82,85,89-91,94H,15,21-22,24,30-38H2,1-14H3,(H4,78,79,81,87,88,93);/p-1/b18-16-,49-29+,80-40+;/t41-,42+,43-,47-,50+,51+,53+,56+,57+,60-,62+,63+,64-,67-,68-,70-,72+,73+,76+;/m1./s1
• InChIKey: PVIIXYLKFWCACG-OVQSIBOESA-M
• XLogP: 6.79
• TPSA: 408.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1811.68
LogP ≤ 5	6.79
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-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium?

The IUPAC name of 4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium (CID 58803842) is 4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium.

What is the SMILES notation for 4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium?

The canonical SMILES for 4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-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)=C(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-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium?

The InChIKey is PVIIXYLKFWCACG-OVQSIBOESA-M. The full InChI is InChI=1S/C76H103IN6O25S3.Y/c1-15-83(44(7)84)50-38-101-56(35-53(50)95-10)106-68-63(90)60(82-108-57-34-51(85)70(43(6)102-57)110-71(92)58-39(2)59(77)66(69(98-13)65(58)96-11)107-72-64(91)67(97-12)62(89)42(5)104-72)41(4)103-73(68)105-47-23-20-18-16-17-19-21-30-76(94)36-52(86)61(79-74(93)99-14)48(33-47)49(76)29-32-109-111-75(8,9)37-55(88)81-80-40(3)45-25-27-46(28-26-45)100-31-22-24-54(78)87;/h16,18,25-29,41-43,47,50-51,53,56-57,60,62-64,67-68,70,72-73,82,85,89-91,94H,15,21-22,24,30-38H2,1-14H3,(H4,78,79,81,87,88,93);/p-1/b18-16-,49-29+,80-40+;/t41-,42+,43-,47-,50+,51+,53+,56+,57+,60-,62+,63+,64-,67-,68-,70-,72+,73+,76+;/m1./s1.

What are the key properties of 4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium?

4-[4-[(E)-N-[[3-[[(2E)-2-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium has a molecular weight of 1811.68 g/mol, XLogP of 6.79, 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-[(3S,6Z,12S)-3-[(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-12-hydroxy-15-(methoxycarbonylamino)-14-oxo-16-bicyclo[10.3.1]hexadeca-1(15),6-dien-4,8-diynylidene]ethyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]phenoxy]butanoylazanide;yttrium is sourced from PubChem (CID 58803842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).