[(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate

C31H41NO7 — CID 91408004

About [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate

[(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate (PubChem CID 91408004) has the molecular formula C31H41NO7 and a molecular weight of 539.67 g/mol. Its IUPAC name is [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate
• PubChem CID: 91408004
• Molecular Formula: C31H41NO7
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.29
• IUPAC Name: [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate
• SMILES: CC1=CC23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@]1(CC(=O)OC(C)C)CCCC(C)(C)O1)OCO4
• InChI: InChI=1S/C31H41NO7/c1-19(2)37-25(33)17-31(11-6-9-29(4,5)39-31)28(34)38-27-20(3)16-30-10-7-12-32(30)13-8-21-14-23-24(36-18-35-23)15-22(21)26(27)30/h14-16,19,26-27H,6-13,17-18H2,1-5H3/t26-,27?,30?,31-/m1/s1
• InChIKey: HJXBVZGNUPQJIZ-KDLMOJTBSA-N
• XLogP: 4.82
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate?

The IUPAC name of [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate (CID 91408004) is [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate.

What is the SMILES notation for [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate?

The canonical SMILES for [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate is CC1=CC23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@]1(CC(=O)OC(C)C)CCCC(C)(C)O1)OCO4.

What is the InChIKey of [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate?

The InChIKey is HJXBVZGNUPQJIZ-KDLMOJTBSA-N. The full InChI is InChI=1S/C31H41NO7/c1-19(2)37-25(33)17-31(11-6-9-29(4,5)39-31)28(34)38-27-20(3)16-30-10-7-12-32(30)13-8-21-14-23-24(36-18-35-23)15-22(21)26(27)30/h14-16,19,26-27H,6-13,17-18H2,1-5H3/t26-,27?,30?,31-/m1/s1.

What are the key properties of [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate?

[(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-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)-6,6-dimethyl-2-(2-oxo-2-propan-2-yloxyethyl)oxane-2-carboxylate is sourced from PubChem (CID 91408004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).