(1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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

C24H22N4O4S2 — CID 166634639

IUPAC(1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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
SMILESC[C@@H](O)[C@]12SS[C@@]3(C(=O)N1C)[C@H](O)[C@@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@H]1N3C2=O
InChIInChI=1S/C24H22N4O4S2/c1-12(29)23-21(32)28-19-22(14-8-4-6-10-17(14)26-19,15-11-25-16-9-5-3-7-13(15)16)18(30)24(28,34-33-23)20(31)27(23)2/h3-12,18-19,25-26,29-30H,1-2H3/t12-,18-,19+,22+,23-,24-/m1/s1
InChIKeyRXMWCUHVQJFPOO-RKRLWLPGSA-N
MW494.60 g/mol
LogP2.05
Rot. Bonds2

About (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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

(1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 166634639) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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(1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 CID166634639
Molecular FormulaC24H22N4O4S2
Molecular Weight494.60 g/mol
Exact Mass494.11
IUPAC Name(1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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
SMILESC[C@@H](O)[C@]12SS[C@@]3(C(=O)N1C)[C@H](O)[C@@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@H]1N3C2=O
InChIInChI=1S/C24H22N4O4S2/c1-12(29)23-21(32)28-19-22(14-8-4-6-10-17(14)26-19,15-11-25-16-9-5-3-7-13(15)16)18(30)24(28,34-33-23)20(31)27(23)2/h3-12,18-19,25-26,29-30H,1-2H3/t12-,18-,19+,22+,23-,24-/m1/s1
InChIKeyRXMWCUHVQJFPOO-RKRLWLPGSA-N
XLogP2.05
TPSA108.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 166634639) is (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 C[C@@H](O)[C@]12SS[C@@]3(C(=O)N1C)[C@H](O)[C@@]1(c4c[nH]c5ccccc45)c4ccccc4N[C@H]1N3C2=O.
What is the InChIKey of (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 RXMWCUHVQJFPOO-RKRLWLPGSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-12(29)23-21(32)28-19-22(14-8-4-6-10-17(14)26-19,15-11-25-16-9-5-3-7-13(15)16)18(30)24(28,34-33-23)20(31)27(23)2/h3-12,18-19,25-26,29-30H,1-2H3/t12-,18-,19+,22+,23-,24-/m1/s1.
What are the key properties of (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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?
(1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 494.60 g/mol, XLogP of 2.05, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,11S,14R)-2-hydroxy-14-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-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 166634639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).