[(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate

C55H84N4O15S — CID 143882768

About [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate

[(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate (PubChem CID 143882768) has the molecular formula C55H84N4O15S and a molecular weight of 1073.36 g/mol. Its IUPAC name is [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate.

Molecular Properties

• Compound Name: [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate
• PubChem CID: 143882768
• Molecular Formula: C55H84N4O15S
• Molecular Weight: 1073.36 g/mol
• Exact Mass: 1072.57
• IUPAC Name: [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate
• SMILES: COC1CC(CC2[C@H]3CCCN4C(=O)C(=O)C5(O)O[C@H](CC/C(C)=C\C=C/C=C\[C@@H](C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)C34)CCC5C)CC[C@H]1OC(=O)NS(=O)(=O)N1CCN(C)CC1
• InChI: InChI=1S/C55H84N4O15S/c1-33-14-11-10-12-15-34(2)28-36(4)48(61)50(71-9)49(62)37(5)29-35(3)43(60)32-45-42(30-39-19-22-44(46(31-39)70-8)73-54(66)56-75(68,69)58-26-24-57(7)25-27-58)41-16-13-23-59(47(41)53(65)72-45)52(64)51(63)55(67)38(6)18-21-40(74-55)20-17-33/h10-12,14-15,29,34-36,38-42,44-47,49-50,62,67H,13,16-28,30-32H2,1-9H3,(H,56,66)/b11-10-,15-12-,33-14-,37-29-/t34-,35-,36?,38?,39?,40-,41-,42?,44-,45+,46?,47?,49?,50+,55?/m1/s1
• InChIKey: WMSNHMUANHDDOR-OHOBXRINSA-N
• XLogP: 5.00
• TPSA: 244.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.36
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate?

The IUPAC name of [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate (CID 143882768) is [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate.

What is the SMILES notation for [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate?

The canonical SMILES for [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate is COC1CC(CC2[C@H]3CCCN4C(=O)C(=O)C5(O)O[C@H](CC/C(C)=C\C=C/C=C\[C@@H](C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)C34)CCC5C)CC[C@H]1OC(=O)NS(=O)(=O)N1CCN(C)CC1.

What is the InChIKey of [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate?

The InChIKey is WMSNHMUANHDDOR-OHOBXRINSA-N. The full InChI is InChI=1S/C55H84N4O15S/c1-33-14-11-10-12-15-34(2)28-36(4)48(61)50(71-9)49(62)37(5)29-35(3)43(60)32-45-42(30-39-19-22-44(46(31-39)70-8)73-54(66)56-75(68,69)58-26-24-57(7)25-27-58)41-16-13-23-59(47(41)53(65)72-45)52(64)51(63)55(67)38(6)18-21-40(74-55)20-17-33/h10-12,14-15,29,34-36,38-42,44-47,49-50,62,67H,13,16-28,30-32H2,1-9H3,(H,56,66)/b11-10-,15-12-,33-14-,37-29-/t34-,35-,36?,38?,39?,40-,41-,42?,44-,45+,46?,47?,49?,50+,55?/m1/s1.

What are the key properties of [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate?

[(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate has a molecular weight of 1073.36 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-[[(8R,12S,15R,16E,19R,23S,24E,26E,28E,32S)-1,18-dihydroxy-19-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]-2-methoxycyclohexyl] N-(4-methylpiperazin-1-yl)sulfonylcarbamate is sourced from PubChem (CID 143882768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).