(1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone

C24H38N4O6S2 — CID 58892986

IUPAC(1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
SMILESCC1SC[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)C[C@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC(=O)C1NC2=O
InChIInChI=1S/C24H38N4O6S2/c1-12(2)18-22(31)25-16-11-36-14(5)20(28-21(16)30)23(32)27-19(13(3)4)24(33)34-15(8-6-7-9-35)10-17(29)26-18/h6,8,12-16,18-20,35H,7,9-11H2,1-5H3,(H,25,31)(H,26,29)(H,27,32)(H,28,30)/b8-6+/t14?,15-,16-,18+,19-,20?/m0/s1
InChIKeyVOFDFFJOZFYWMF-YBNIPTCHSA-N
MW542.72 g/mol
LogP0.56
Rot. Bonds5

About (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone

(1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone (PubChem CID 58892986) has the molecular formula C24H38N4O6S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone.

Molecular Properties

Compound Name(1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
PubChem CID58892986
Molecular FormulaC24H38N4O6S2
Molecular Weight542.72 g/mol
Exact Mass542.22
IUPAC Name(1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
SMILESCC1SC[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)C[C@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC(=O)C1NC2=O
InChIInChI=1S/C24H38N4O6S2/c1-12(2)18-22(31)25-16-11-36-14(5)20(28-21(16)30)23(32)27-19(13(3)4)24(33)34-15(8-6-7-9-35)10-17(29)26-18/h6,8,12-16,18-20,35H,7,9-11H2,1-5H3,(H,25,31)(H,26,29)(H,27,32)(H,28,30)/b8-6+/t14?,15-,16-,18+,19-,20?/m0/s1
InChIKeyVOFDFFJOZFYWMF-YBNIPTCHSA-N
XLogP0.56
TPSA142.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
The IUPAC name of (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone (CID 58892986) is (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone.
What is the SMILES notation for (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
The canonical SMILES for (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone is CC1SC[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)C[C@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC(=O)C1NC2=O.
What is the InChIKey of (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
The InChIKey is VOFDFFJOZFYWMF-YBNIPTCHSA-N. The full InChI is InChI=1S/C24H38N4O6S2/c1-12(2)18-22(31)25-16-11-36-14(5)20(28-21(16)30)23(32)27-19(13(3)4)24(33)34-15(8-6-7-9-35)10-17(29)26-18/h6,8,12-16,18-20,35H,7,9-11H2,1-5H3,(H,25,31)(H,26,29)(H,27,32)(H,28,30)/b8-6+/t14?,15-,16-,18+,19-,20?/m0/s1.
What are the key properties of (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
(1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone has a molecular weight of 542.72 g/mol, XLogP of 0.56, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone is sourced from PubChem (CID 58892986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).