[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate

C65H95N11O12S2 — CID 157209598

About [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate

[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate (PubChem CID 157209598) has the molecular formula C65H95N11O12S2 and a molecular weight of 1286.67 g/mol. Its IUPAC name is [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate.

Molecular Properties

• Compound Name: [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate
• PubChem CID: 157209598
• Molecular Formula: C65H95N11O12S2
• Molecular Weight: 1286.67 g/mol
• Exact Mass: 1285.66
• IUPAC Name: [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate
• SMILES: CC[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCCSSC(C)C(C)OC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(COC=O)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32
• InChI: InChI=1S/C65H95N11O12S2/c1-10-43(17-15-23-69-59(66)67)54(80)70-39(5)50(78)29-38(4)53(79)68-24-28-89-90-41(7)40(6)88-60(83)73-72-58(82)65(85)56-64(22-27-76-25-16-21-62(12-3,55(64)76)57(65)81)46-30-47(51(86-9)31-49(46)74(56)8)63(36-87-37-77)33-42-32-61(84,11-2)35-75(34-42)26-20-45-44-18-13-14-19-48(44)71-52(45)63/h13-14,16,18-19,21,30-31,37-43,55-57,71,81,84-85H,10-12,15,17,20,22-29,32-36H2,1-9H3,(H,68,79)(H,70,80)(H,72,82)(H,73,83)(H4,66,67,69)/t38-,39+,40?,41?,42-,43+,55+,56-,57-,61+,62-,63+,64-,65+/m1/s1
• InChIKey: XSXJPGLZLKFKQQ-ZJUOCPBUSA-N
• XLogP: 4.46
• TPSA: 328.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate?

The IUPAC name of [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate (CID 157209598) is [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate.

What is the SMILES notation for [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate?

The canonical SMILES for [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate is CC[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCCSSC(C)C(C)OC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(COC=O)C[C@@H]7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.

What is the InChIKey of [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate?

The InChIKey is XSXJPGLZLKFKQQ-ZJUOCPBUSA-N. The full InChI is InChI=1S/C65H95N11O12S2/c1-10-43(17-15-23-69-59(66)67)54(80)70-39(5)50(78)29-38(4)53(79)68-24-28-89-90-41(7)40(6)88-60(83)73-72-58(82)65(85)56-64(22-27-76-25-16-21-62(12-3,55(64)76)57(65)81)46-30-47(51(86-9)31-49(46)74(56)8)63(36-87-37-77)33-42-32-61(84,11-2)35-75(34-42)26-20-45-44-18-13-14-19-48(44)71-52(45)63/h13-14,16,18-19,21,30-31,37-43,55-57,71,81,84-85H,10-12,15,17,20,22-29,32-36H2,1-9H3,(H,68,79)(H,70,80)(H,72,82)(H,73,83)(H4,66,67,69)/t38-,39+,40?,41?,42-,43+,55+,56-,57-,61+,62-,63+,64-,65+/m1/s1.

What are the key properties of [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate?

[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate has a molecular weight of 1286.67 g/mol, XLogP of 4.46, 26 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]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-4(12),5,7,9-tetraen-13-yl]methyl formate is sourced from PubChem (CID 157209598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).