(1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione

C23H20N4O4S3 — CID 44559599

IUPAC(1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
SMILESCN1C(=O)[C@]23SSS[C@]1(CO)C(=O)N2[C@H]1Nc2ccccc2[C@@]1(c1c[nH]c2ccccc12)[C@@H]3O
InChIInChI=1S/C23H20N4O4S3/c1-26-20(31)23-17(29)22(14-10-24-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)25-18(22)27(23)19(30)21(26,11-28)32-34-33-23/h2-10,17-18,24-25,28-29H,11H2,1H3/t17-,18+,21+,22+,23-/m0/s1
InChIKeyLNPYPYPXOCKQQO-HMKLVTIHSA-N
MW512.64 g/mol
LogP2.31
Rot. Bonds2

About (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione

(1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione (PubChem CID 44559599) has the molecular formula C23H20N4O4S3 and a molecular weight of 512.64 g/mol. Its IUPAC name is (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione.

Molecular Properties

Compound Name(1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
PubChem CID44559599
Molecular FormulaC23H20N4O4S3
Molecular Weight512.64 g/mol
Exact Mass512.06
IUPAC Name(1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
SMILESCN1C(=O)[C@]23SSS[C@]1(CO)C(=O)N2[C@H]1Nc2ccccc2[C@@]1(c1c[nH]c2ccccc12)[C@@H]3O
InChIInChI=1S/C23H20N4O4S3/c1-26-20(31)23-17(29)22(14-10-24-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)25-18(22)27(23)19(30)21(26,11-28)32-34-33-23/h2-10,17-18,24-25,28-29H,11H2,1H3/t17-,18+,21+,22+,23-/m0/s1
InChIKeyLNPYPYPXOCKQQO-HMKLVTIHSA-N
XLogP2.31
TPSA108.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione with MolForge

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Related Compounds

(1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-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 11454460
(1S,2S,3S,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,19-dimethyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
CID 71452521
(1S,2S,3S,11R,14S)-2-hydroxy-3-(1H-indol-3-yl)-14,18-dimethyl-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 71452522
T988 B
CID 11375668
Leptosin D
CID 10028622
Bionectin C
CID 16099561
(1S,3R,11R,14S)-14-(hydroxymethyl)-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 71452523
(1S,3R,11R,14S)-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
CID 71454282
(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
Chetoseminudin A
CID 641589
Oidioperazine A
CID 59051618
Bionectin A
CID 16099560

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione?
The IUPAC name of (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione (CID 44559599) is (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione.
What is the SMILES notation for (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione?
The canonical SMILES for (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione is CN1C(=O)[C@]23SSS[C@]1(CO)C(=O)N2[C@H]1Nc2ccccc2[C@@]1(c1c[nH]c2ccccc12)[C@@H]3O.
What is the InChIKey of (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione?
The InChIKey is LNPYPYPXOCKQQO-HMKLVTIHSA-N. The full InChI is InChI=1S/C23H20N4O4S3/c1-26-20(31)23-17(29)22(14-10-24-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)25-18(22)27(23)19(30)21(26,11-28)32-34-33-23/h2-10,17-18,24-25,28-29H,11H2,1H3/t17-,18+,21+,22+,23-/m0/s1.
What are the key properties of (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione?
(1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione has a molecular weight of 512.64 g/mol, XLogP of 2.31, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,11R,14R)-2-hydroxy-14-(hydroxymethyl)-3-(1H-indol-3-yl)-19-methyl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione is sourced from PubChem (CID 44559599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).