(5R,8S,11S)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C21H28N4O6S — CID 164550790

IUPAC(5R,8S,11S)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCO)OC1=O
InChIInChI=1S/C21H28N4O6S/c1-12(2)17-19(28)31-13(6-4-5-7-26)8-15(27)22-9-16-23-14(10-30-16)18-25-21(3,11-32-18)20(29)24-17/h4,6,10,12-13,17,26H,5,7-9,11H2,1-3H3,(H,22,27)(H,24,29)/b6-4+/t13-,17+,21+/m1/s1
InChIKeyZUEWGVBGWIPNEG-BNVDZZMOSA-N
MW464.54 g/mol
LogP0.94
Rot. Bonds4

About (5R,8S,11S)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 164550790) has the molecular formula C21H28N4O6S and a molecular weight of 464.54 g/mol. Its IUPAC name is (5R,8S,11S)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
PubChem CID164550790
Molecular FormulaC21H28N4O6S
Molecular Weight464.54 g/mol
Exact Mass464.17
IUPAC Name(5R,8S,11S)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCO)OC1=O
InChIInChI=1S/C21H28N4O6S/c1-12(2)17-19(28)31-13(6-4-5-7-26)8-15(27)22-9-16-23-14(10-30-16)18-25-21(3,11-32-18)20(29)24-17/h4,6,10,12-13,17,26H,5,7-9,11H2,1-3H3,(H,22,27)(H,24,29)/b6-4+/t13-,17+,21+/m1/s1
InChIKeyZUEWGVBGWIPNEG-BNVDZZMOSA-N
XLogP0.94
TPSA143.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-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 164550790) is (5R,8S,11S)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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)c2coc(n2)CNC(=O)C[C@@H](/C=C/CCO)OC1=O.
What is the InChIKey of (5R,8S,11S)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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 ZUEWGVBGWIPNEG-BNVDZZMOSA-N. The full InChI is InChI=1S/C21H28N4O6S/c1-12(2)17-19(28)31-13(6-4-5-7-26)8-15(27)22-9-16-23-14(10-30-16)18-25-21(3,11-32-18)20(29)24-17/h4,6,10,12-13,17,26H,5,7-9,11H2,1-3H3,(H,22,27)(H,24,29)/b6-4+/t13-,17+,21+/m1/s1.
What are the key properties of (5R,8S,11S)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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 464.54 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11S)-11-[(E)-4-hydroxybut-1-enyl]-5-methyl-8-propan-2-yl-10,17-dioxa-3-thia-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 164550790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).