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

C32H43NO7S — CID 142136825

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

(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) (2S)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate (PubChem CID 142136825) has the molecular formula C32H43NO7S and a molecular weight of 585.76 g/mol. Its IUPAC name is (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) (2S)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) (2S)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate
• PubChem CID: 142136825
• Molecular Formula: C32H43NO7S
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.28
• IUPAC Name: (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) (2S)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate
• SMILES: COC1=CC23CCCN2CCc2cc4c(cc2C3C1OC(=O)[C@@]1(CC(=O)SC(C)(C)C)CCCC(C)(C)O1)OCO4
• InChI: InChI=1S/C32H43NO7S/c1-29(2,3)41-25(34)18-32(12-7-10-30(4,5)40-32)28(35)39-27-24(36-6)17-31-11-8-13-33(31)14-9-20-15-22-23(38-19-37-22)16-21(20)26(27)31/h15-17,26-27H,7-14,18-19H2,1-6H3/t26?,27?,31?,32-/m0/s1
• InChIKey: UOILTFIXMZLCJW-HSZPLVJSSA-N
• XLogP: 5.51
• TPSA: 83.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) (2S)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate (CID 142136825) is (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) (2S)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate.

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

The canonical SMILES for (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) (2S)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate is COC1=CC23CCCN2CCc2cc4c(cc2C3C1OC(=O)[C@@]1(CC(=O)SC(C)(C)C)CCCC(C)(C)O1)OCO4.

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

The InChIKey is UOILTFIXMZLCJW-HSZPLVJSSA-N. The full InChI is InChI=1S/C32H43NO7S/c1-29(2,3)41-25(34)18-32(12-7-10-30(4,5)40-32)28(35)39-27-24(36-6)17-31-11-8-13-33(31)14-9-20-15-22-23(38-19-37-22)16-21(20)26(27)31/h15-17,26-27H,7-14,18-19H2,1-6H3/t26?,27?,31?,32-/m0/s1.

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

(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) (2S)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate has a molecular weight of 585.76 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) (2S)-2-(2-tert-butylsulfanyl-2-oxoethyl)-6,6-dimethyloxane-2-carboxylate is sourced from PubChem (CID 142136825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).