(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

C23H20N4O3S4 — CID 139586438

IUPAC(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
SMILESCN1C(=O)[C@]23SSSS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@@]1(c1c[nH]c2ccccc12)[C@@H]3O
InChIInChI=1S/C23H20N4O3S4/c1-21-19(29)27-18-22(13-8-4-6-10-16(13)25-18,14-11-24-15-9-5-3-7-12(14)15)17(28)23(27,20(30)26(21)2)32-34-33-31-21/h3-11,17-18,24-25,28H,1-2H3/t17-,18+,21-,22+,23-/m0/s1
InChIKeyLRILHDGEPRUUDR-PHXJMUFTSA-N
MW528.71 g/mol
LogP3.98
Rot. Bonds1

About (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione

(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione (PubChem CID 139586438) has the molecular formula C23H20N4O3S4 and a molecular weight of 528.71 g/mol. Its IUPAC name is (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione.

Molecular Properties

Compound Name(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
PubChem CID139586438
Molecular FormulaC23H20N4O3S4
Molecular Weight528.71 g/mol
Exact Mass528.04
IUPAC Name(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
SMILESCN1C(=O)[C@]23SSSS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@@]1(c1c[nH]c2ccccc12)[C@@H]3O
InChIInChI=1S/C23H20N4O3S4/c1-21-19(29)27-18-22(13-8-4-6-10-16(13)25-18,14-11-24-15-9-5-3-7-12(14)15)17(28)23(27,20(30)26(21)2)32-34-33-31-21/h3-11,17-18,24-25,28H,1-2H3/t17-,18+,21-,22+,23-/m0/s1
InChIKeyLRILHDGEPRUUDR-PHXJMUFTSA-N
XLogP3.98
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.71
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
The IUPAC name of (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione (CID 139586438) is (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione.
What is the SMILES notation for (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
The canonical SMILES for (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione is CN1C(=O)[C@]23SSSS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@@]1(c1c[nH]c2ccccc12)[C@@H]3O.
What is the InChIKey of (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
The InChIKey is LRILHDGEPRUUDR-PHXJMUFTSA-N. The full InChI is InChI=1S/C23H20N4O3S4/c1-21-19(29)27-18-22(13-8-4-6-10-16(13)25-18,14-11-24-15-9-5-3-7-12(14)15)17(28)23(27,20(30)26(21)2)32-34-33-31-21/h3-11,17-18,24-25,28H,1-2H3/t17-,18+,21-,22+,23-/m0/s1.
What are the key properties of (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione?
(1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione has a molecular weight of 528.71 g/mol, XLogP of 3.98, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,20-dimethyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione is sourced from PubChem (CID 139586438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).