[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate

C32H43NO6S — CID 59070862

About [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate

[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate (PubChem CID 59070862) has the molecular formula C32H43NO6S and a molecular weight of 569.76 g/mol. Its IUPAC name is [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate.

Molecular Properties

• Compound Name: [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate
• PubChem CID: 59070862
• Molecular Formula: C32H43NO6S
• Molecular Weight: 569.76 g/mol
• Exact Mass: 569.28
• IUPAC Name: [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate
• SMILES: CC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@]1(CC(=O)SC(C)(C)C)CCCC(C)(C)O1)OCO4
• InChI: InChI=1S/C32H43NO6S/c1-20-17-31-11-8-13-33(31)14-9-21-15-23-24(37-19-36-23)16-22(21)26(31)27(20)38-28(35)32(12-7-10-30(5,6)39-32)18-25(34)40-29(2,3)4/h15-17,26-27H,7-14,18-19H2,1-6H3/t26-,27?,31+,32-/m1/s1
• InChIKey: DMVYMEHVRUIRJR-PJMRRPJDSA-N
• XLogP: 5.93
• TPSA: 74.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate?

The IUPAC name of [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate (CID 59070862) is [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate.

What is the SMILES notation for [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate?

The canonical SMILES for [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate is CC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@]1(CC(=O)SC(C)(C)C)CCCC(C)(C)O1)OCO4.

What is the InChIKey of [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate?

The InChIKey is DMVYMEHVRUIRJR-PJMRRPJDSA-N. The full InChI is InChI=1S/C32H43NO6S/c1-20-17-31-11-8-13-33(31)14-9-21-15-23-24(37-19-36-23)16-22(21)26(31)27(20)38-28(35)32(12-7-10-30(5,6)39-32)18-25(34)40-29(2,3)4/h15-17,26-27H,7-14,18-19H2,1-6H3/t26-,27?,31+,32-/m1/s1.

What are the key properties of [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate?

[(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate has a molecular weight of 569.76 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,6S)-4-methyl-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2R)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate is sourced from PubChem (CID 59070862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).