(5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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

C21H28N4O4S3 — CID 123674907

IUPAC(5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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)C[C@@H](C=CCCS)OC1=O
InChIInChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/t13-,17+,21+/m1/s1
InChIKeyVEDPEVJAYWVUSJ-JRQSSSKMSA-N
MW496.68 g/mol
LogP2.34
Rot. Bonds4

About (5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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 123674907) has the molecular formula C21H28N4O4S3 and a molecular weight of 496.68 g/mol. Its IUPAC name is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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 CID123674907
Molecular FormulaC21H28N4O4S3
Molecular Weight496.68 g/mol
Exact Mass496.13
IUPAC Name(5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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)C[C@@H](C=CCCS)OC1=O
InChIInChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/t13-,17+,21+/m1/s1
InChIKeyVEDPEVJAYWVUSJ-JRQSSSKMSA-N
XLogP2.34
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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 with MolForge

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Related Compounds

(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
(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-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 58275943
S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
CID 78116590
S-[(E)-4-[(5S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 177447074
(5R,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraene-6,9,13-trione
CID 134260924
S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate
CID 118516307
4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
CID 174311405
(5R,8S,11S)-11-[(E)-4-(1-hydroxyoctylsulfanyl)but-1-enyl]-5-methyl-8-propan-2-yl-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 146269368
(Z)-6-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]hex-4-enal
CID 89096001
5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 90242993
(5R,8S,11S)-5-methyl-11-[(E)-4-oxo-5-tritylsulfanylpent-1-enyl]-8-propan-2-yl-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 59179822
N-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl]-2-sulfanylacetamide;(5R,8S,11S)-8-propan-2-yl-11-[(E)-4-sulfanylbut-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 159368178

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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 123674907) is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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)C[C@@H](C=CCCS)OC1=O.
What is the InChIKey of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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 VEDPEVJAYWVUSJ-JRQSSSKMSA-N. The full InChI is InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/t13-,17+,21+/m1/s1.
What are the key properties of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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 496.68 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-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 123674907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).