14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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

C32H33N5O6S4 — CID 163857750

IUPAC14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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
SMILESCC1C(=O)CSSC1(CO)C(=O)N1CCC2(C34CC56SSC(CO)(C(=O)N5C3Nc3ccccc34)N(C)C6=O)c3ccccc3NC12
InChIInChI=1S/C32H33N5O6S4/c1-17-22(40)13-44-45-30(17,15-38)25(41)36-12-11-28(18-7-3-5-9-20(18)33-23(28)36)29-14-31-26(42)35(2)32(16-39,47-46-31)27(43)37(31)24(29)34-21-10-6-4-8-19(21)29/h3-10,17,23-24,33-34,38-39H,11-16H2,1-2H3
InChIKeyOZUJCMNMGDFTNF-UHFFFAOYSA-N
MW711.91 g/mol
LogP2.41
Rot. Bonds4

About 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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

14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 163857750) has the molecular formula C32H33N5O6S4 and a molecular weight of 711.91 g/mol. Its IUPAC name is 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 Name14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 CID163857750
Molecular FormulaC32H33N5O6S4
Molecular Weight711.91 g/mol
Exact Mass711.13
IUPAC Name14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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
SMILESCC1C(=O)CSSC1(CO)C(=O)N1CCC2(C34CC56SSC(CO)(C(=O)N5C3Nc3ccccc34)N(C)C6=O)c3ccccc3NC12
InChIInChI=1S/C32H33N5O6S4/c1-17-22(40)13-44-45-30(17,15-38)25(41)36-12-11-28(18-7-3-5-9-20(18)33-23(28)36)29-14-31-26(42)35(2)32(16-39,47-46-31)27(43)37(31)24(29)34-21-10-6-4-8-19(21)29/h3-10,17,23-24,33-34,38-39H,11-16H2,1-2H3
InChIKeyOZUJCMNMGDFTNF-UHFFFAOYSA-N
XLogP2.41
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.91
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 163857750) is 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 CC1C(=O)CSSC1(CO)C(=O)N1CCC2(C34CC56SSC(CO)(C(=O)N5C3Nc3ccccc34)N(C)C6=O)c3ccccc3NC12.
What is the InChIKey of 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 OZUJCMNMGDFTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O6S4/c1-17-22(40)13-44-45-30(17,15-38)25(41)36-12-11-28(18-7-3-5-9-20(18)33-23(28)36)29-14-31-26(42)35(2)32(16-39,47-46-31)27(43)37(31)24(29)34-21-10-6-4-8-19(21)29/h3-10,17,23-24,33-34,38-39H,11-16H2,1-2H3.
What are the key properties of 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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?
14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 711.91 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(hydroxymethyl)-3-[3-[3-(hydroxymethyl)-4-methyl-5-oxodithiane-3-carbonyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-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 163857750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).