(2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

C31H39N3O4S2 — CID 89023764

IUPAC(2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
SMILESCSCCNC(=O)c1cccc(-n2ncc3c2C=C2CC[C@@H]4C(C(O)C[C@@]5(C)C4CC[C@]5(O)C(=O)S)[C@@]2(C)C3)c1
InChIInChI=1S/C31H39N3O4S2/c1-29-15-19-17-33-34(21-6-4-5-18(13-21)27(36)32-11-12-40-3)24(19)14-20(29)7-8-22-23-9-10-31(38,28(37)39)30(23,2)16-25(35)26(22)29/h4-6,13-14,17,22-23,25-26,35,38H,7-12,15-16H2,1-3H3,(H,32,36)(H,37,39)/t22-,23?,25?,26?,29-,30-,31-/m0/s1
InChIKeyVGUSDCJVGYRLAI-KKUTVNLFSA-N
MW581.80 g/mol
LogP4.31
Rot. Bonds6

About (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

(2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (PubChem CID 89023764) has the molecular formula C31H39N3O4S2 and a molecular weight of 581.80 g/mol. Its IUPAC name is (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid.

Molecular Properties

Compound Name(2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
PubChem CID89023764
Molecular FormulaC31H39N3O4S2
Molecular Weight581.80 g/mol
Exact Mass581.24
IUPAC Name(2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
SMILESCSCCNC(=O)c1cccc(-n2ncc3c2C=C2CC[C@@H]4C(C(O)C[C@@]5(C)C4CC[C@]5(O)C(=O)S)[C@@]2(C)C3)c1
InChIInChI=1S/C31H39N3O4S2/c1-29-15-19-17-33-34(21-6-4-5-18(13-21)27(36)32-11-12-40-3)24(19)14-20(29)7-8-22-23-9-10-31(38,28(37)39)30(23,2)16-25(35)26(22)29/h4-6,13-14,17,22-23,25-26,35,38H,7-12,15-16H2,1-3H3,(H,32,36)(H,37,39)/t22-,23?,25?,26?,29-,30-,31-/m0/s1
InChIKeyVGUSDCJVGYRLAI-KKUTVNLFSA-N
XLogP4.31
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.80
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?
The IUPAC name of (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (CID 89023764) is (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid.
What is the SMILES notation for (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?
The canonical SMILES for (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is CSCCNC(=O)c1cccc(-n2ncc3c2C=C2CC[C@@H]4C(C(O)C[C@@]5(C)C4CC[C@]5(O)C(=O)S)[C@@]2(C)C3)c1.
What is the InChIKey of (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?
The InChIKey is VGUSDCJVGYRLAI-KKUTVNLFSA-N. The full InChI is InChI=1S/C31H39N3O4S2/c1-29-15-19-17-33-34(21-6-4-5-18(13-21)27(36)32-11-12-40-3)24(19)14-20(29)7-8-22-23-9-10-31(38,28(37)39)30(23,2)16-25(35)26(22)29/h4-6,13-14,17,22-23,25-26,35,38H,7-12,15-16H2,1-3H3,(H,32,36)(H,37,39)/t22-,23?,25?,26?,29-,30-,31-/m0/s1.
What are the key properties of (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?
(2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid has a molecular weight of 581.80 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,13S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-[3-(2-methylsulfanylethylcarbamoyl)phenyl]-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is sourced from PubChem (CID 89023764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).