(2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine

C28H43NO4 — CID 143969207

About (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine

(2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine (PubChem CID 143969207) has the molecular formula C28H43NO4 and a molecular weight of 457.66 g/mol. Its IUPAC name is (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine.

Molecular Properties

• Compound Name: (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine
• PubChem CID: 143969207
• Molecular Formula: C28H43NO4
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.32
• IUPAC Name: (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine
• SMILES: CN.COc1ccc2c3c1OC1C34CCCC(C2)[C@]42CC[C@@]1(OC)[C@@H]([C@](C)(O)C(C)(C)C)C2
• InChI: InChI=1S/C27H38O4.CH5N/c1-23(2,3)24(4,28)19-15-25-12-13-27(19,30-6)22-26(25)11-7-8-17(25)14-16-9-10-18(29-5)21(31-22)20(16)26;1-2/h9-10,17,19,22,28H,7-8,11-15H2,1-6H3;2H2,1H3/t17?,19-,22?,24+,25-,26?,27-;/m1./s1
• InChIKey: TWROVWHAXAGWGI-KIDUZUASSA-N
• XLogP: 4.61
• TPSA: 73.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine?

The IUPAC name of (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine (CID 143969207) is (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine.

What is the SMILES notation for (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine?

The canonical SMILES for (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine is CN.COc1ccc2c3c1OC1C34CCCC(C2)[C@]42CC[C@@]1(OC)[C@@H]([C@](C)(O)C(C)(C)C)C2.

What is the InChIKey of (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine?

The InChIKey is TWROVWHAXAGWGI-KIDUZUASSA-N. The full InChI is InChI=1S/C27H38O4.CH5N/c1-23(2,3)24(4,28)19-15-25-12-13-27(19,30-6)22-26(25)11-7-8-17(25)14-16-9-10-18(29-5)21(31-22)20(16)26;1-2/h9-10,17,19,22,28H,7-8,11-15H2,1-6H3;2H2,1H3/t17?,19-,22?,24+,25-,26?,27-;/m1./s1.

What are the key properties of (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine?

(2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine has a molecular weight of 457.66 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R,15R,16R)-11,15-dimethoxy-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methanamine is sourced from PubChem (CID 143969207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).