(1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

C31H30N6O6S4 — CID 90488965

About (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione

(1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione (PubChem CID 90488965) has the molecular formula C31H30N6O6S4 and a molecular weight of 710.88 g/mol. Its IUPAC name is (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione.

Molecular Properties

• Compound Name: (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
• PubChem CID: 90488965
• Molecular Formula: C31H30N6O6S4
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.11
• IUPAC Name: (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
• SMILES: CN1C(=O)[C@@]2(CO)SS[C@@]1(Cc1cn([C@]34C[C@@]56SS[C@](CO)(C(=O)N5[C@H]3Nc3ccccc34)N(C)C6=O)c3ccccc13)C(=O)N2C
• InChI: InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30-,31-/m1/s1
• InChIKey: ZRZWBWPDBOVIGQ-KIDIPURZSA-N
• XLogP: 1.87
• TPSA: 138.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione?

The IUPAC name of (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione (CID 90488965) is (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione.

What is the SMILES notation for (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione?

The canonical SMILES for (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione is CN1C(=O)[C@@]2(CO)SS[C@@]1(Cc1cn([C@]34C[C@@]56SS[C@](CO)(C(=O)N5[C@H]3Nc3ccccc34)N(C)C6=O)c3ccccc13)C(=O)N2C.

What is the InChIKey of (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione?

The InChIKey is ZRZWBWPDBOVIGQ-KIDIPURZSA-N. The full InChI is InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30-,31-/m1/s1.

What are the key properties of (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione?

(1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione has a molecular weight of 710.88 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,11R,14R)-14-(hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione is sourced from PubChem (CID 90488965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).