(1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde

C26H26N4O5S2 — CID 59051618

IUPAC(1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde
SMILESCS[C@@]1(CO)C(=O)N2[C@H]3N(C=O)c4ccccc4[C@@]3(c3c[nH]c4ccccc34)[C@H](O)[C@]2(SC)C(=O)N1C
InChIInChI=1S/C26H26N4O5S2/c1-28-23(35)26(37-3)20(33)25(17-12-27-18-10-6-4-8-15(17)18)16-9-5-7-11-19(16)29(14-32)21(25)30(26)22(34)24(28,13-31)36-2/h4-12,14,20-21,27,31,33H,13H2,1-3H3/t20-,21+,24-,25+,26-/m0/s1
InChIKeyITQAUKWLTNMHOH-WLXMOELSSA-N
MW538.65 g/mol
LogP1.54
Rot. Bonds5

About (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde

(1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde (PubChem CID 59051618) has the molecular formula C26H26N4O5S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde.

Molecular Properties

Compound Name(1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde
PubChem CID59051618
Molecular FormulaC26H26N4O5S2
Molecular Weight538.65 g/mol
Exact Mass538.13
IUPAC Name(1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde
SMILESCS[C@@]1(CO)C(=O)N2[C@H]3N(C=O)c4ccccc4[C@@]3(c3c[nH]c4ccccc34)[C@H](O)[C@]2(SC)C(=O)N1C
InChIInChI=1S/C26H26N4O5S2/c1-28-23(35)26(37-3)20(33)25(17-12-27-18-10-6-4-8-15(17)18)16-9-5-7-11-19(16)29(14-32)21(25)30(26)22(34)24(28,13-31)36-2/h4-12,14,20-21,27,31,33H,13H2,1-3H3/t20-,21+,24-,25+,26-/m0/s1
InChIKeyITQAUKWLTNMHOH-WLXMOELSSA-N
XLogP1.54
TPSA117.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde?
The IUPAC name of (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde (CID 59051618) is (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde.
What is the SMILES notation for (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde?
The canonical SMILES for (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde is CS[C@@]1(CO)C(=O)N2[C@H]3N(C=O)c4ccccc4[C@@]3(c3c[nH]c4ccccc34)[C@H](O)[C@]2(SC)C(=O)N1C.
What is the InChIKey of (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde?
The InChIKey is ITQAUKWLTNMHOH-WLXMOELSSA-N. The full InChI is InChI=1S/C26H26N4O5S2/c1-28-23(35)26(37-3)20(33)25(17-12-27-18-10-6-4-8-15(17)18)16-9-5-7-11-19(16)29(14-32)21(25)30(26)22(34)24(28,13-31)36-2/h4-12,14,20-21,27,31,33H,13H2,1-3H3/t20-,21+,24-,25+,26-/m0/s1.
What are the key properties of (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde?
(1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde has a molecular weight of 538.65 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde is sourced from PubChem (CID 59051618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).