(1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

C19H29N3O6S2 — CID 25009973

IUPAC(1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)NCC(=O)N2)OC(=O)C[C@@H]1O
InChIInChI=1S/C19H29N3O6S2/c1-11(2)18-14(23)8-17(26)28-12-5-3-4-6-29-30-10-13(19(27)22-18)21-16(25)9-20-15(24)7-12/h3,5,11-14,18,23H,4,6-10H2,1-2H3,(H,20,24)(H,21,25)(H,22,27)/b5-3+/t12-,13-,14+,18-/m1/s1
InChIKeyLQEXKSUGEDPMRE-UKBYGEGTSA-N
MW459.59 g/mol
LogP0.14
Rot. Bonds1

About (1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

(1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (PubChem CID 25009973) has the molecular formula C19H29N3O6S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone.

Molecular Properties

Compound Name(1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
PubChem CID25009973
Molecular FormulaC19H29N3O6S2
Molecular Weight459.59 g/mol
Exact Mass459.15
IUPAC Name(1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)NCC(=O)N2)OC(=O)C[C@@H]1O
InChIInChI=1S/C19H29N3O6S2/c1-11(2)18-14(23)8-17(26)28-12-5-3-4-6-29-30-10-13(19(27)22-18)21-16(25)9-20-15(24)7-12/h3,5,11-14,18,23H,4,6-10H2,1-2H3,(H,20,24)(H,21,25)(H,22,27)/b5-3+/t12-,13-,14+,18-/m1/s1
InChIKeyLQEXKSUGEDPMRE-UKBYGEGTSA-N
XLogP0.14
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The IUPAC name of (1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (CID 25009973) is (1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone.
What is the SMILES notation for (1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The canonical SMILES for (1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone is CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)NCC(=O)N2)OC(=O)C[C@@H]1O.
What is the InChIKey of (1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The InChIKey is LQEXKSUGEDPMRE-UKBYGEGTSA-N. The full InChI is InChI=1S/C19H29N3O6S2/c1-11(2)18-14(23)8-17(26)28-12-5-3-4-6-29-30-10-13(19(27)22-18)21-16(25)9-20-15(24)7-12/h3,5,11-14,18,23H,4,6-10H2,1-2H3,(H,20,24)(H,21,25)(H,22,27)/b5-3+/t12-,13-,14+,18-/m1/s1.
What are the key properties of (1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
(1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone has a molecular weight of 459.59 g/mol, XLogP of 0.14, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,9S,15E)-5-hydroxy-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone is sourced from PubChem (CID 25009973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).