(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),4,16(19)-tetraene-6,9,13-trione

C20H24N4O4S3 — CID 25257992

IUPAC(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),4,16(19)-tetraene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIInChI=1S/C20H24N4O4S3/c1-11(2)17-20(27)28-12(5-3-4-6-29)7-15(25)21-8-16-22-14(10-30-16)19-23-13(9-31-19)18(26)24-17/h3,5,9-12,17,29H,4,6-8H2,1-2H3,(H,21,25)(H,24,26)/b5-3+/t12-,17+/m1/s1
InChIKeyRJAMNODUHLUDOA-YCBCECCRSA-N
MW480.64 g/mol
LogP2.83
Rot. Bonds4

About (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),4,16(19)-tetraene-6,9,13-trione

(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),4,16(19)-tetraene-6,9,13-trione (PubChem CID 25257992) has the molecular formula C20H24N4O4S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is (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),4,16(19)-tetraene-6,9,13-trione.

Molecular Properties

Compound Name(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),4,16(19)-tetraene-6,9,13-trione
PubChem CID25257992
Molecular FormulaC20H24N4O4S3
Molecular Weight480.64 g/mol
Exact Mass480.10
IUPAC Name(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),4,16(19)-tetraene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)c2csc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIInChI=1S/C20H24N4O4S3/c1-11(2)17-20(27)28-12(5-3-4-6-29)7-15(25)21-8-16-22-14(10-30-16)19-23-13(9-31-19)18(26)24-17/h3,5,9-12,17,29H,4,6-8H2,1-2H3,(H,21,25)(H,24,26)/b5-3+/t12-,17+/m1/s1
InChIKeyRJAMNODUHLUDOA-YCBCECCRSA-N
XLogP2.83
TPSA110.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 52.83
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'}

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Frequently Asked Questions

What is the IUPAC name of (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),4,16(19)-tetraene-6,9,13-trione?
The IUPAC name of (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),4,16(19)-tetraene-6,9,13-trione (CID 25257992) is (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),4,16(19)-tetraene-6,9,13-trione.
What is the SMILES notation for (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),4,16(19)-tetraene-6,9,13-trione?
The canonical SMILES for (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),4,16(19)-tetraene-6,9,13-trione is CC(C)[C@@H]1NC(=O)c2csc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O.
What is the InChIKey of (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),4,16(19)-tetraene-6,9,13-trione?
The InChIKey is RJAMNODUHLUDOA-YCBCECCRSA-N. The full InChI is InChI=1S/C20H24N4O4S3/c1-11(2)17-20(27)28-12(5-3-4-6-29)7-15(25)21-8-16-22-14(10-30-16)19-23-13(9-31-19)18(26)24-17/h3,5,9-12,17,29H,4,6-8H2,1-2H3,(H,21,25)(H,24,26)/b5-3+/t12-,17+/m1/s1.
What are the key properties of (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),4,16(19)-tetraene-6,9,13-trione?
(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),4,16(19)-tetraene-6,9,13-trione has a molecular weight of 480.64 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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),4,16(19)-tetraene-6,9,13-trione is sourced from PubChem (CID 25257992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).