(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione

C23H30N4O4S2 — CID 122181882

IUPAC(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIInChI=1S/C23H30N4O4S2/c1-14(2)19-21(29)31-17(6-4-5-9-32)11-18(28)25-12-16-10-15(7-8-24-16)20-27-23(3,13-33-20)22(30)26-19/h4,6-8,10,14,17,19,32H,5,9,11-13H2,1-3H3,(H,25,28)(H,26,30)/b6-4+/t17-,19+,23+/m1/s1
InChIKeyYSQNJKVHVWRCPW-FXHDEUNJSA-N
MW490.65 g/mol
LogP2.28
Rot. Bonds4

About (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione

(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione (PubChem CID 122181882) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione.

Molecular Properties

Compound Name(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
PubChem CID122181882
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC Name(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIInChI=1S/C23H30N4O4S2/c1-14(2)19-21(29)31-17(6-4-5-9-32)11-18(28)25-12-16-10-15(7-8-24-16)20-27-23(3,13-33-20)22(30)26-19/h4,6-8,10,14,17,19,32H,5,9,11-13H2,1-3H3,(H,25,28)(H,26,30)/b6-4+/t17-,19+,23+/m1/s1
InChIKeyYSQNJKVHVWRCPW-FXHDEUNJSA-N
XLogP2.28
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione?
The IUPAC name of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione (CID 122181882) is (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione.
What is the SMILES notation for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione?
The canonical SMILES for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione is CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccnc(c2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O.
What is the InChIKey of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione?
The InChIKey is YSQNJKVHVWRCPW-FXHDEUNJSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-14(2)19-21(29)31-17(6-4-5-9-32)11-18(28)25-12-16-10-15(7-8-24-16)20-27-23(3,13-33-20)22(30)26-19/h4,6-8,10,14,17,19,32H,5,9,11-13H2,1-3H3,(H,25,28)(H,26,30)/b6-4+/t17-,19+,23+/m1/s1.
What are the key properties of (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione?
(5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione has a molecular weight of 490.65 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione is sourced from PubChem (CID 122181882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).