(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C23H32N4O4S3 — CID 89089435

IUPAC(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(/C=C/CCCCS)OC1=O
InChIInChI=1S/C23H32N4O4S3/c1-14(2)19-21(29)31-15(8-6-4-5-7-9-32)10-17(28)24-11-18-25-16(12-33-18)20-27-23(3,13-34-20)22(30)26-19/h6,8,12,14-15,19,32H,4-5,7,9-11,13H2,1-3H3,(H,24,28)(H,26,30)/b8-6+/t15?,19-,23-/m0/s1
InChIKeyRUVYKMVAINVOHT-OIHGBDKBSA-N
MW524.73 g/mol
LogP3.12
Rot. Bonds6

About (5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 89089435) has the molecular formula C23H32N4O4S3 and a molecular weight of 524.73 g/mol. Its IUPAC name is (5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

Molecular Properties

Compound Name(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
PubChem CID89089435
Molecular FormulaC23H32N4O4S3
Molecular Weight524.73 g/mol
Exact Mass524.16
IUPAC Name(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(/C=C/CCCCS)OC1=O
InChIInChI=1S/C23H32N4O4S3/c1-14(2)19-21(29)31-15(8-6-4-5-7-9-32)10-17(28)24-11-18-25-16(12-33-18)20-27-23(3,13-34-20)22(30)26-19/h6,8,12,14-15,19,32H,4-5,7,9-11,13H2,1-3H3,(H,24,28)(H,26,30)/b8-6+/t15?,19-,23-/m0/s1
InChIKeyRUVYKMVAINVOHT-OIHGBDKBSA-N
XLogP3.12
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The IUPAC name of (5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 89089435) is (5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.
What is the SMILES notation for (5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The canonical SMILES for (5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)CC(/C=C/CCCCS)OC1=O.
What is the InChIKey of (5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The InChIKey is RUVYKMVAINVOHT-OIHGBDKBSA-N. The full InChI is InChI=1S/C23H32N4O4S3/c1-14(2)19-21(29)31-15(8-6-4-5-7-9-32)10-17(28)24-11-18-25-16(12-33-18)20-27-23(3,13-34-20)22(30)26-19/h6,8,12,14-15,19,32H,4-5,7,9-11,13H2,1-3H3,(H,24,28)(H,26,30)/b8-6+/t15?,19-,23-/m0/s1.
What are the key properties of (5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione has a molecular weight of 524.73 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is sourced from PubChem (CID 89089435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).