methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(3-hydroxypropylsulfinyl)-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

C48H64N4O10S — CID 70832164

About methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(3-hydroxypropylsulfinyl)-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-(3-hydroxypropylsulfinyl)-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 70832164) has the molecular formula C48H64N4O10S and a molecular weight of 889.12 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(3-hydroxypropylsulfinyl)-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-(3-hydroxypropylsulfinyl)-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: 70832164
• Molecular Formula: C48H64N4O10S
• Molecular Weight: 889.12 g/mol
• Exact Mass: 888.43
• IUPAC Name: methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(3-hydroxypropylsulfinyl)-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: CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(S(=O)CCCO)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)CCN5CC[C@]31[C@H]45)C2
• InChI: InChI=1S/C48H64N4O10S/c1-8-28-19-29-23-47(44(55)60-6,40-33(26-51(24-28)25-29)32-20-31(11-12-36(32)49-40)63(58)18-10-17-53)35-21-34-37(22-38(35)59-5)50(4)43-46(34)14-16-52-15-13-30(9-2)39(41(46)52)42(62-27(3)54)48(43,57)45(56)61-7/h11-12,19-22,29-30,35,38-39,41-43,49,53,57H,8-10,13-18,23-26H2,1-7H3/t29-,30?,35?,38?,39?,41+,42-,43-,46-,47+,48-,63?/m1/s1
• InChIKey: UIYGCIGRXALXBY-QUBALXLGSA-N
• XLogP: 3.97
• TPSA: 171.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.12
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(3-hydroxypropylsulfinyl)-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-(3-hydroxypropylsulfinyl)-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 70832164) is methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(3-hydroxypropylsulfinyl)-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-(3-hydroxypropylsulfinyl)-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-(3-hydroxypropylsulfinyl)-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 CCC1=C[C@H]2CN(C1)Cc1c([nH]c3ccc(S(=O)CCCO)cc13)[C@@](C(=O)OC)(C1C=C3C(=CC1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)C4C(CC)CCN5CC[C@]31[C@H]45)C2.

What is the InChIKey of methyl (1R,9R,10S,11R,13S,19S)-11-acetyloxy-13-ethyl-4-[(12S,14S)-16-ethyl-6-(3-hydroxypropylsulfinyl)-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 UIYGCIGRXALXBY-QUBALXLGSA-N. The full InChI is InChI=1S/C48H64N4O10S/c1-8-28-19-29-23-47(44(55)60-6,40-33(26-51(24-28)25-29)32-20-31(11-12-36(32)49-40)63(58)18-10-17-53)35-21-34-37(22-38(35)59-5)50(4)43-46(34)14-16-52-15-13-30(9-2)39(41(46)52)42(62-27(3)54)48(43,57)45(56)61-7/h11-12,19-22,29-30,35,38-39,41-43,49,53,57H,8-10,13-18,23-26H2,1-7H3/t29-,30?,35?,38?,39?,41+,42-,43-,46-,47+,48-,63?/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-(3-hydroxypropylsulfinyl)-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-(3-hydroxypropylsulfinyl)-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 889.12 g/mol, XLogP of 3.97, 11 rotatable bonds, 3 hydrogen bond donors, and 13 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-(3-hydroxypropylsulfinyl)-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 70832164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).