(2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane

C58H88N2O8 — CID 161207515

About (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane

(2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane (PubChem CID 161207515) has the molecular formula C58H88N2O8 and a molecular weight of 941.35 g/mol. Its IUPAC name is (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane.

Molecular Properties

• Compound Name: (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane
• PubChem CID: 161207515
• Molecular Formula: C58H88N2O8
• Molecular Weight: 941.35 g/mol
• Exact Mass: 940.65
• IUPAC Name: (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane
• SMILES: C.C.COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)C([C@@](C)(O)C(C)(C)C)C2.COc1ccc2c3c1O[C@@H]1[C@]34CCN[C@H](C2)[C@]42CC[C@@]1(OC)C([C@@](C)(O)C(C)(C)C)C2
• InChI: InChI=1S/C30H43NO4.C26H37NO4.2CH4/c1-26(2,3)27(4,32)21-16-28-11-12-30(21,34-6)25-29(28)13-14-31(17-18-7-8-18)22(28)15-19-9-10-20(33-5)24(35-25)23(19)29;1-22(2,3)23(4,28)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27-18(24)13-15-7-8-16(29-5)20(31-21)19(15)25;;/h9-10,18,21-22,25,32H,7-8,11-17H2,1-6H3;7-8,17-18,21,27-28H,9-14H2,1-6H3;2*1H4/t21?,22-,25-,27-,28-,29+,30-;17?,18-,21-,23-,24-,25+,26-;;/m11../s1
• InChIKey: UVUOHICAOBFUJF-CUWBWFKESA-N
• XLogP: 9.58
• TPSA: 111.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.35
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane?

The IUPAC name of (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane (CID 161207515) is (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane.

What is the SMILES notation for (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane?

The canonical SMILES for (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane is C.C.COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)C([C@@](C)(O)C(C)(C)C)C2.COc1ccc2c3c1O[C@@H]1[C@]34CCN[C@H](C2)[C@]42CC[C@@]1(OC)C([C@@](C)(O)C(C)(C)C)C2.

What is the InChIKey of (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane?

The InChIKey is UVUOHICAOBFUJF-CUWBWFKESA-N. The full InChI is InChI=1S/C30H43NO4.C26H37NO4.2CH4/c1-26(2,3)27(4,32)21-16-28-11-12-30(21,34-6)25-29(28)13-14-31(17-18-7-8-18)22(28)15-19-9-10-20(33-5)24(35-25)23(19)29;1-22(2,3)23(4,28)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27-18(24)13-15-7-8-16(29-5)20(31-21)19(15)25;;/h9-10,18,21-22,25,32H,7-8,11-17H2,1-6H3;7-8,17-18,21,27-28H,9-14H2,1-6H3;2*1H4/t21?,22-,25-,27-,28-,29+,30-;17?,18-,21-,23-,24-,25+,26-;;/m11../s1.

What are the key properties of (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane?

(2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane has a molecular weight of 941.35 g/mol, XLogP of 9.58, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;(2R)-2-[(1S,2S,6R,14R,15R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol;methane is sourced from PubChem (CID 161207515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).