[(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate

C67H95N9O14S4 — CID 123563728

About [(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate

[(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate (PubChem CID 123563728) has the molecular formula C67H95N9O14S4 and a molecular weight of 1378.81 g/mol. Its IUPAC name is [(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-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,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate
• PubChem CID: 123563728
• Molecular Formula: C67H95N9O14S4
• Molecular Weight: 1378.81 g/mol
• Exact Mass: 1377.59
• IUPAC Name: [(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate
• SMILES: CCSSCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCCNC(=O)CCSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(COC=O)CC7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32
• InChI: InChI=1S/C67H95N9O14S4/c1-9-63(86)35-44-36-65(39-89-40-77,55-47(17-25-75(37-44)38-63)46-15-12-13-16-50(46)71-55)49-33-48-51(34-53(49)88-8)74(7)59-66(48)21-26-76-24-14-20-64(10-2,58(66)76)60(83)67(59,87)61(84)72-73-62(85)90-27-30-94-93-29-19-54(80)68-22-23-69-56(81)42(5)32-52(79)43(6)70-57(82)41(4)31-45(78)18-28-92-91-11-3/h12-16,20,33-34,40-44,58-60,71,83,86-87H,9-11,17-19,21-32,35-39H2,1-8H3,(H,68,80)(H,69,81)(H,70,82)(H,72,84)(H,73,85)/t41-,42-,43+,44?,58+,59-,60-,63+,64-,65+,66-,67+/m1/s1
• InChIKey: VZRWPBZRGMWTMT-WEMMSBOUSA-N
• XLogP: 5.50
• TPSA: 310.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.81
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-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,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate (CID 123563728) is [(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-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,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-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,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate is CCSSCCC(=O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)NCCNC(=O)CCSSCCOC(=O)NNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(COC=O)CC7CN(CCc8c6[nH]c6ccccc86)C[C@](O)(CC)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.

What is the InChIKey of [(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-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 VZRWPBZRGMWTMT-WEMMSBOUSA-N. The full InChI is InChI=1S/C67H95N9O14S4/c1-9-63(86)35-44-36-65(39-89-40-77,55-47(17-25-75(37-44)38-63)46-15-12-13-16-50(46)71-55)49-33-48-51(34-53(49)88-8)74(7)59-66(48)21-26-76-24-14-20-64(10-2,58(66)76)60(83)67(59,87)61(84)72-73-62(85)90-27-30-94-93-29-19-54(80)68-22-23-69-56(81)42(5)32-52(79)43(6)70-57(82)41(4)31-45(78)18-28-92-91-11-3/h12-16,20,33-34,40-44,58-60,71,83,86-87H,9-11,17-19,21-32,35-39H2,1-8H3,(H,68,80)(H,69,81)(H,70,82)(H,72,84)(H,73,85)/t41-,42-,43+,44?,58+,59-,60-,63+,64-,65+,66-,67+/m1/s1.

What are the key properties of [(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate?

[(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-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 1378.81 g/mol, XLogP of 5.50, 31 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-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 123563728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).