[(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate

C37H53NO8 — CID 143649383

About [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate

[(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate (PubChem CID 143649383) has the molecular formula C37H53NO8 and a molecular weight of 639.83 g/mol. Its IUPAC name is [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate.

Molecular Properties

• Compound Name: [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate
• PubChem CID: 143649383
• Molecular Formula: C37H53NO8
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.38
• IUPAC Name: [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate
• SMILES: C=C1C[C@@]2(OC)[C@@H]([C@](C)(O)C(C)(C)C)C[C@@]13[C@H]1Cc4ccc(OC(=O)OCCOCCOC)c5c4[C@@]3(CCN1CC1CC1)[C@]2(C)O5
• InChI: InChI=1S/C37H53NO8/c1-23-20-37(42-8)27(33(5,40)32(2,3)4)21-35(23)28-19-25-11-12-26(45-31(39)44-18-17-43-16-15-41-7)30-29(25)36(35,34(37,6)46-30)13-14-38(28)22-24-9-10-24/h11-12,24,27-28,40H,1,9-10,13-22H2,2-8H3/t27-,28-,33+,34+,35+,36+,37-/m1/s1
• InChIKey: SEHFZOCDHJYWDH-SUMAWJTASA-N
• XLogP: 5.44
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate?

The IUPAC name of [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate (CID 143649383) is [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate.

What is the SMILES notation for [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate?

The canonical SMILES for [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate is C=C1C[C@@]2(OC)[C@@H]([C@](C)(O)C(C)(C)C)C[C@@]13[C@H]1Cc4ccc(OC(=O)OCCOCCOC)c5c4[C@@]3(CCN1CC1CC1)[C@]2(C)O5.

What is the InChIKey of [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate?

The InChIKey is SEHFZOCDHJYWDH-SUMAWJTASA-N. The full InChI is InChI=1S/C37H53NO8/c1-23-20-37(42-8)27(33(5,40)32(2,3)4)21-35(23)28-19-25-11-12-26(45-31(39)44-18-17-43-16-15-41-7)30-29(25)36(35,34(37,6)46-30)13-14-38(28)22-24-9-10-24/h11-12,24,27-28,40H,1,9-10,13-22H2,2-8H3/t27-,28-,33+,34+,35+,36+,37-/m1/s1.

What are the key properties of [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate?

[(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate has a molecular weight of 639.83 g/mol, XLogP of 5.44, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,6R,14S,15R,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-14-methyl-18-methylidene-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl] 2-(2-methoxyethoxy)ethyl carbonate is sourced from PubChem (CID 143649383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).