[(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate

C62H70N8O19S6 — CID 90266915

About [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate

[(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate (PubChem CID 90266915) has the molecular formula C62H70N8O19S6 and a molecular weight of 1423.68 g/mol. Its IUPAC name is [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate.

Molecular Properties

• Compound Name: [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate
• PubChem CID: 90266915
• Molecular Formula: C62H70N8O19S6
• Molecular Weight: 1423.68 g/mol
• Exact Mass: 1422.31
• IUPAC Name: [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate
• SMILES: CCOC(=O)OC[C@]12SS[C@@]3(C[C@]4([C@]56C[C@@]78SS[C@@](COC(=O)OCCCCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)(C(=O)N7[C@H]5N(S(=O)(=O)c5ccccc5)c5ccccc56)N(C)C8=O)c5ccccc5N(S(=O)(=O)c5ccccc5)[C@@H]4N3C1=O)C(=O)N2C
• InChI: InChI=1S/C62H70N8O19S6/c1-7-85-54(77)87-38-61-51(74)67-47-57(36-59(67,90-92-61)49(72)65(61)5,42-24-14-16-26-44(42)69(47)94(79,80)40-20-10-8-11-21-40)58-37-60-50(73)66(6)62(93-91-60,52(75)68(60)48(58)70(45-27-17-15-25-43(45)58)95(81,82)41-22-12-9-13-23-41)39-88-55(78)86-31-19-18-28-46(71)63-29-32-83-34-35-84-33-30-64-53(76)89-56(2,3)4/h8-17,20-27,47-48H,7,18-19,28-39H2,1-6H3,(H,63,71)(H,64,76)/t47-,48-,57-,58-,59-,60-,61-,62-/m0/s1
• InChIKey: DOVIEDCQYRLELT-VDUAZVAPSA-N
• XLogP: 6.09
• TPSA: 312.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.68
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate?

The IUPAC name of [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate (CID 90266915) is [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate.

What is the SMILES notation for [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate?

The canonical SMILES for [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate is CCOC(=O)OC[C@]12SS[C@@]3(C[C@]4([C@]56C[C@@]78SS[C@@](COC(=O)OCCCCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C)(C(=O)N7[C@H]5N(S(=O)(=O)c5ccccc5)c5ccccc56)N(C)C8=O)c5ccccc5N(S(=O)(=O)c5ccccc5)[C@@H]4N3C1=O)C(=O)N2C.

What is the InChIKey of [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate?

The InChIKey is DOVIEDCQYRLELT-VDUAZVAPSA-N. The full InChI is InChI=1S/C62H70N8O19S6/c1-7-85-54(77)87-38-61-51(74)67-47-57(36-59(67,90-92-61)49(72)65(61)5,42-24-14-16-26-44(42)69(47)94(79,80)40-20-10-8-11-21-40)58-37-60-50(73)66(6)62(93-91-60,52(75)68(60)48(58)70(45-27-17-15-25-43(45)58)95(81,82)41-22-12-9-13-23-41)39-88-55(78)86-31-19-18-28-46(71)63-29-32-83-34-35-84-33-30-64-53(76)89-56(2,3)4/h8-17,20-27,47-48H,7,18-19,28-39H2,1-6H3,(H,63,71)(H,64,76)/t47-,48-,57-,58-,59-,60-,61-,62-/m0/s1.

What are the key properties of [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate?

[(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate has a molecular weight of 1423.68 g/mol, XLogP of 6.09, 24 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(ethoxycarbonyloxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-14-yl]methyl [5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-5-oxopentyl] carbonate is sourced from PubChem (CID 90266915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).