[5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate

C36H53NO7 — CID 123969328

About [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate

[5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate (PubChem CID 123969328) has the molecular formula C36H53NO7 and a molecular weight of 611.82 g/mol. Its IUPAC name is [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate.

Molecular Properties

• Compound Name: [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate
• PubChem CID: 123969328
• Molecular Formula: C36H53NO7
• Molecular Weight: 611.82 g/mol
• Exact Mass: 611.38
• IUPAC Name: [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate
• SMILES: COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(OC(=O)OCCC(C)CO)c5c4C3(CCN1CC1CC1)C2(C)O5
• InChI: InChI=1S/C36H53NO7/c1-22(21-38)12-17-42-30(39)43-25-11-10-24-18-27-34-13-14-36(41-7,26(19-34)32(5,40)31(2,3)4)33(6)35(34,28(24)29(25)44-33)15-16-37(27)20-23-8-9-23/h10-11,22-23,26-27,38,40H,8-9,12-21H2,1-7H3
• InChIKey: LUILYXMOTRQNOH-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.82
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate?

The IUPAC name of [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate (CID 123969328) is [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate.

What is the SMILES notation for [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate?

The canonical SMILES for [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate is COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(OC(=O)OCCC(C)CO)c5c4C3(CCN1CC1CC1)C2(C)O5.

What is the InChIKey of [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate?

The InChIKey is LUILYXMOTRQNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53NO7/c1-22(21-38)12-17-42-30(39)43-25-11-10-24-18-27-34-13-14-36(41-7,26(19-34)32(5,40)31(2,3)4)33(6)35(34,28(24)29(25)44-33)15-16-37(27)20-23-8-9-23/h10-11,22-23,26-27,38,40H,8-9,12-21H2,1-7H3.

What are the key properties of [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate?

[5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate has a molecular weight of 611.82 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(cyclopropylmethyl)-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-14-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] (4-hydroxy-3-methylbutyl) carbonate is sourced from PubChem (CID 123969328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).