methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate

C48H60N4O10S — CID 89341822

About methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate

methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate (PubChem CID 89341822) has the molecular formula C48H60N4O10S and a molecular weight of 885.09 g/mol. Its IUPAC name is methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate
• PubChem CID: 89341822
• Molecular Formula: C48H60N4O10S
• Molecular Weight: 885.09 g/mol
• Exact Mass: 884.40
• IUPAC Name: methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate
• SMILES: CCSc1ccc2[nH]c3c(c2c1)CCN1C[C@H](C[C@@](O)(CC)C1)C[C@]3(C(=O)OC)C1C=C2C(=CC1OC)N(C=O)[C@@]13O[C@]1(C(=O)OC)[C@H](OC(C)=O)[C@]1(CC)C=CCN4CC[C@]23[C@@H]41
• InChI: InChI=1S/C48H60N4O10S/c1-8-43(57)23-29-24-45(41(55)59-6,38-31(14-18-50(25-29)26-43)32-20-30(63-10-3)12-13-35(32)49-38)34-21-33-36(22-37(34)58-5)52(27-53)48-46(33)16-19-51-17-11-15-44(9-2,39(46)51)40(61-28(4)54)47(48,62-48)42(56)60-7/h11-13,15,20-22,27,29,34,37,39-40,49,57H,8-10,14,16-19,23-26H2,1-7H3/t29-,34?,37?,39+,40-,43+,44-,45+,46-,47+,48+/m1/s1
• InChIKey: GCLCYEPFOPWULL-OJUGUFQQSA-N
• XLogP: 4.64
• TPSA: 163.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.09
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?

The IUPAC name of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate (CID 89341822) is methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate.

What is the SMILES notation for methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?

The canonical SMILES for methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate is CCSc1ccc2[nH]c3c(c2c1)CCN1C[C@H](C[C@@](O)(CC)C1)C[C@]3(C(=O)OC)C1C=C2C(=CC1OC)N(C=O)[C@@]13O[C@]1(C(=O)OC)[C@H](OC(C)=O)[C@]1(CC)C=CCN4CC[C@]23[C@@H]41.

What is the InChIKey of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?

The InChIKey is GCLCYEPFOPWULL-OJUGUFQQSA-N. The full InChI is InChI=1S/C48H60N4O10S/c1-8-43(57)23-29-24-45(41(55)59-6,38-31(14-18-50(25-29)26-43)32-20-30(63-10-3)12-13-35(32)49-38)34-21-33-36(22-37(34)58-5)52(27-53)48-46(33)16-19-51-17-11-15-44(9-2,39(46)51)40(61-28(4)54)47(48,62-48)42(56)60-7/h11-13,15,20-22,27,29,34,37,39-40,49,57H,8-10,14,16-19,23-26H2,1-7H3/t29-,34?,37?,39+,40-,43+,44-,45+,46-,47+,48+/m1/s1.

What are the key properties of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?

methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate has a molecular weight of 885.09 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethylsulfanyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate is sourced from PubChem (CID 89341822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).