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

C49H63N5O10S — CID 89341952

About methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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 89341952) has the molecular formula C49H63N5O10S and a molecular weight of 914.13 g/mol. Its IUPAC name is methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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: 89341952
• Molecular Formula: C49H63N5O10S
• Molecular Weight: 914.13 g/mol
• Exact Mass: 913.43
• IUPAC Name: methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SCC(=O)NC)cc34)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C)[C@@]35O[C@]3(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN6CC[C@]45[C@@H]63)C2)C1
• InChI: InChI=1S/C49H63N5O10S/c1-9-44(59)23-29-24-46(42(57)61-7,39-31(14-18-53(25-29)27-44)32-20-30(12-13-35(32)51-39)65-26-38(56)50-4)34-21-33-36(22-37(34)60-6)52(5)49-47(33)16-19-54-17-11-15-45(10-2,40(47)54)41(63-28(3)55)48(49,64-49)43(58)62-8/h11-13,15,20-22,29,34,37,40-41,51,59H,9-10,14,16-19,23-27H2,1-8H3,(H,50,56)/t29-,34?,37?,40+,41-,44+,45-,46+,47-,48+,49+/m1/s1
• InChIKey: UGDWBSKPIYLUDC-WZDHXQCQSA-N
• XLogP: 3.84
• TPSA: 175.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.13
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate (CID 89341952) is methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SCC(=O)NC)cc34)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C)[C@@]35O[C@]3(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN6CC[C@]45[C@@H]63)C2)C1.

What is the InChIKey of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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 UGDWBSKPIYLUDC-WZDHXQCQSA-N. The full InChI is InChI=1S/C49H63N5O10S/c1-9-44(59)23-29-24-46(42(57)61-7,39-31(14-18-53(25-29)27-44)32-20-30(12-13-35(32)51-39)65-26-38(56)50-4)34-21-33-36(22-37(34)60-6)52(5)49-47(33)16-19-54-17-11-15-45(10-2,40(47)54)41(63-28(3)55)48(49,64-49)43(58)62-8/h11-13,15,20-22,29,34,37,40-41,51,59H,9-10,14,16-19,23-27H2,1-8H3,(H,50,56)/t29-,34?,37?,40+,41-,44+,45-,46+,47-,48+,49+/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-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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 914.13 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 14 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-17-hydroxy-13-methoxycarbonyl-7-[2-(methylamino)-2-oxoethyl]sulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-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 89341952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).