methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate

C47H62N4O8S — CID 70832420

About methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate

methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate (PubChem CID 70832420) has the molecular formula C47H62N4O8S and a molecular weight of 843.10 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate
• PubChem CID: 70832420
• Molecular Formula: C47H62N4O8S
• Molecular Weight: 843.10 g/mol
• Exact Mass: 842.43
• IUPAC Name: methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate
• SMILES: CCSc1ccc2[nH]c3c(c2c1)CN1CC(CC)=C[C@@H](C1)C[C@]3(C(=O)OC)C1C=C2C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C3C(CC)CCN4CC[C@]21[C@H]34
• InChI: InChI=1S/C47H62N4O8S/c1-9-27-18-28-22-46(43(53)57-7,39-32(25-50(23-27)24-28)31-19-30(60-11-3)12-13-35(31)48-39)34-20-33-36(21-37(34)56-6)49(5)42-45(33)15-17-51-16-14-29(10-2)38(40(45)51)41(59-26(4)52)47(42,55)44(54)58-8/h12-13,18-21,28-29,34,37-38,40-42,48,55H,9-11,14-17,22-25H2,1-8H3/t28-,29?,34?,37?,38?,40+,41-,42-,45-,46+,47-/m1/s1
• InChIKey: VUPLCCWJMHECGG-DYGVZXICSA-N
• XLogP: 5.59
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.10
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate (CID 70832420) is methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate is CCSc1ccc2[nH]c3c(c2c1)CN1CC(CC)=C[C@@H](C1)C[C@]3(C(=O)OC)C1C=C2C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C3C(CC)CCN4CC[C@]21[C@H]34.

What is the InChIKey of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

The InChIKey is VUPLCCWJMHECGG-DYGVZXICSA-N. The full InChI is InChI=1S/C47H62N4O8S/c1-9-27-18-28-22-46(43(53)57-7,39-32(25-50(23-27)24-28)31-19-30(60-11-3)12-13-35(31)48-39)34-20-33-36(21-37(34)56-6)49(5)42-45(33)15-17-51-16-14-29(10-2)38(40(45)51)41(59-26(4)52)47(42,55)44(54)58-8/h12-13,18-21,28-29,34,37-38,40-42,48,55H,9-11,14-17,22-25H2,1-8H3/t28-,29?,34?,37?,38?,40+,41-,42-,45-,46+,47-/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate?

methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate has a molecular weight of 843.10 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-ethylsulfanyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6-diene-10-carboxylate is sourced from PubChem (CID 70832420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).