[(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate

C44H38N6O11S6 — CID 90215789

About [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate

[(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate (PubChem CID 90215789) has the molecular formula C44H38N6O11S6 and a molecular weight of 1019.22 g/mol. Its IUPAC name is [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate.

Molecular Properties

• Compound Name: [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate
• PubChem CID: 90215789
• Molecular Formula: C44H38N6O11S6
• Molecular Weight: 1019.22 g/mol
• Exact Mass: 1018.09
• IUPAC Name: [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate
• SMILES: CC(=O)OC[C@]12SS[C@@]3(C[C@]4([C@]56C[C@@]78SS[C@@](CO)(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/C44H38N6O11S6/c1-26(52)61-25-44-38(56)48-34-40(23-42(48,63-65-44)36(54)46(44)3,30-19-11-13-21-32(30)50(34)67(59,60)28-16-8-5-9-17-28)39-22-41-35(53)45(2)43(24-51,64-62-41)37(55)47(41)33(39)49(31-20-12-10-18-29(31)39)66(57,58)27-14-6-4-7-15-27/h4-21,33-34,51H,22-25H2,1-3H3/t33-,34-,39-,40-,41-,42-,43-,44-/m0/s1
• InChIKey: DJJQSWYKVXXDSL-ZDWRSTOHSA-N
• XLogP: 3.47
• TPSA: 202.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.22
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-(hydroxymethyl)-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 acetate?

The IUPAC name of [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate (CID 90215789) is [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate.

What is the SMILES notation for [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate?

The canonical SMILES for [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate is CC(=O)OC[C@]12SS[C@@]3(C[C@]4([C@]56C[C@@]78SS[C@@](CO)(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-(hydroxymethyl)-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 acetate?

The InChIKey is DJJQSWYKVXXDSL-ZDWRSTOHSA-N. The full InChI is InChI=1S/C44H38N6O11S6/c1-26(52)61-25-44-38(56)48-34-40(23-42(48,63-65-44)36(54)46(44)3,30-19-11-13-21-32(30)50(34)67(59,60)28-16-8-5-9-17-28)39-22-41-35(53)45(2)43(24-51,64-62-41)37(55)47(41)33(39)49(31-20-12-10-18-29(31)39)66(57,58)27-14-6-4-7-15-27/h4-21,33-34,51H,22-25H2,1-3H3/t33-,34-,39-,40-,41-,42-,43-,44-/m0/s1.

What are the key properties of [(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate?

[(1S,3R,11S,14S)-10-(benzenesulfonyl)-3-[(1S,3R,11S,14S)-10-(benzenesulfonyl)-14-(hydroxymethyl)-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 acetate has a molecular weight of 1019.22 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 15 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-(hydroxymethyl)-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 acetate is sourced from PubChem (CID 90215789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).