[(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate

C58H82N8O12S2 — CID 157238650

About [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate

[(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate (PubChem CID 157238650) has the molecular formula C58H82N8O12S2 and a molecular weight of 1147.47 g/mol. Its IUPAC name is [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate.

Molecular Properties

• Compound Name: [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate
• PubChem CID: 157238650
• Molecular Formula: C58H82N8O12S2
• Molecular Weight: 1147.47 g/mol
• Exact Mass: 1146.55
• IUPAC Name: [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate
• SMILES: CCC1(O)CC2CN(CCC3c4ccccc4NC3[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)NNC(=O)OCCSSCCCC(=O)[C@H](CN)NC(=O)[C@H](C)CC(C)=O)C2)C1
• InChI: InChI=1S/C58H82N8O12S2/c1-7-54(74)28-37-29-56(33-77-34-67,47-39(16-20-65(31-37)32-54)38-13-9-10-14-42(38)60-47)41-26-40-44(27-46(41)76-6)64(5)50-57(40)18-21-66-19-12-17-55(8-2,49(57)66)51(71)58(50,75)52(72)62-63-53(73)78-22-24-80-79-23-11-15-45(69)43(30-59)61-48(70)35(3)25-36(4)68/h9-10,12-14,17,26-27,34-35,37,39,43,47,49-51,60,71,74-75H,7-8,11,15-16,18-25,28-33,59H2,1-6H3,(H,61,70)(H,62,72)(H,63,73)/t35-,37?,39?,43+,47?,49+,50-,51-,54?,55-,56+,57?,58+/m1/s1
• InChIKey: MVXVWLGLFCVOBX-LELUBXTGSA-N
• XLogP: 3.69
• TPSA: 274.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.47
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate?

The IUPAC name of [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate (CID 157238650) is [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate.

What is the SMILES notation for [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate?

The canonical SMILES for [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate is CCC1(O)CC2CN(CCC3c4ccccc4NC3[C@@](COC=O)(c3cc4c(cc3OC)N(C)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@@H](O)[C@]3(O)C(=O)NNC(=O)OCCSSCCCC(=O)[C@H](CN)NC(=O)[C@H](C)CC(C)=O)C2)C1.

What is the InChIKey of [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate?

The InChIKey is MVXVWLGLFCVOBX-LELUBXTGSA-N. The full InChI is InChI=1S/C58H82N8O12S2/c1-7-54(74)28-37-29-56(33-77-34-67,47-39(16-20-65(31-37)32-54)38-13-9-10-14-42(38)60-47)41-26-40-44(27-46(41)76-6)64(5)50-57(40)18-21-66-19-12-17-55(8-2,49(57)66)51(71)58(50,75)52(72)62-63-53(73)78-22-24-80-79-23-11-15-45(69)43(30-59)61-48(70)35(3)25-36(4)68/h9-10,12-14,17,26-27,34-35,37,39,43,47,49-51,60,71,74-75H,7-8,11,15-16,18-25,28-33,59H2,1-6H3,(H,61,70)(H,62,72)(H,63,73)/t35-,37?,39?,43+,47?,49+,50-,51-,54?,55-,56+,57?,58+/m1/s1.

What are the key properties of [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate?

[(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate has a molecular weight of 1147.47 g/mol, XLogP of 3.69, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S)-13-[(9R,10S,11R,12R,19R)-10-[[2-[[(5S)-6-amino-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9-trien-13-yl]methyl formate is sourced from PubChem (CID 157238650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).