[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol

C33H41NO5 — CID 134227139

About [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol

[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol (PubChem CID 134227139) has the molecular formula C33H41NO5 and a molecular weight of 531.69 g/mol. Its IUPAC name is [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol.

Molecular Properties

• Compound Name: [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol
• PubChem CID: 134227139
• Molecular Formula: C33H41NO5
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.30
• IUPAC Name: [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol
• SMILES: COc1ccc(C(O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
• InChI: InChI=1S/C33H41NO5/c1-30(28(35)21-7-10-23(36-2)11-8-21)19-31-13-14-33(30,38-4)29-32(31)15-16-34(18-20-5-6-20)25(31)17-22-9-12-24(37-3)27(39-29)26(22)32/h7-12,20,25,28-29,35H,5-6,13-19H2,1-4H3/t25-,28?,29-,30-,31-,32+,33+/m1/s1
• InChIKey: PRUMTDZQWZNRBJ-PBJRJVJOSA-N
• XLogP: 5.05
• TPSA: 60.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol?

The IUPAC name of [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol (CID 134227139) is [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol.

What is the SMILES notation for [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol?

The canonical SMILES for [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol is COc1ccc(C(O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1.

What is the InChIKey of [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol?

The InChIKey is PRUMTDZQWZNRBJ-PBJRJVJOSA-N. The full InChI is InChI=1S/C33H41NO5/c1-30(28(35)21-7-10-23(36-2)11-8-21)19-31-13-14-33(30,38-4)29-32(31)15-16-34(18-20-5-6-20)25(31)17-22-9-12-24(37-3)27(39-29)26(22)32/h7-12,20,25,28-29,35H,5-6,13-19H2,1-4H3/t25-,28?,29-,30-,31-,32+,33+/m1/s1.

What are the key properties of [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol?

[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol has a molecular weight of 531.69 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-(4-methoxyphenyl)methanol is sourced from PubChem (CID 134227139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).