(1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane

C61H74N2O7 — CID 158352720

About (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane

(1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane (PubChem CID 158352720) has the molecular formula C61H74N2O7 and a molecular weight of 947.27 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane.

Molecular Properties

• Compound Name: (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane
• PubChem CID: 158352720
• Molecular Formula: C61H74N2O7
• Molecular Weight: 947.27 g/mol
• Exact Mass: 946.55
• IUPAC Name: (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane
• SMILES: C.C.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]24CC[C@@]3(C[C@@H]2[C@@](C)(Cc2ccccc2)OCO4)[C@H]1C5.Cc1ccc2c3c1O[C@H]1[C@@]45C=C[C@@]6(C[C@@H]4[C@@](C)(Cc4ccccc4)OCO5)[C@@H](C2)N(C)CC[C@]316
• InChI: InChI=1S/C30H33NO3.C29H33NO4.2CH4/c1-19-9-10-21-15-23-28-11-12-30(26-29(28,13-14-31(23)3)24(21)25(19)34-26)22(17-28)27(2,32-18-33-30)16-20-7-5-4-6-8-20;1-26(15-18-6-4-3-5-7-18)21-16-27-10-11-29(21,33-17-32-26)25-28(27)12-13-30(2)22(27)14-19-8-9-20(31)24(34-25)23(19)28;;/h4-12,22-23,26H,13-18H2,1-3H3;3-9,21-22,25,31H,10-17H2,1-2H3;2*1H4/t22-,23-,26-,27-,28-,29+,30-;21-,22-,25-,26-,27-,28+,29-;;/m11../s1
• InChIKey: GSMYEAIQMFGKMW-NKFJDIHSSA-N
• XLogP: 10.04
• TPSA: 82.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.27
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane?

The IUPAC name of (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane (CID 158352720) is (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane.

What is the SMILES notation for (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane?

The canonical SMILES for (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane is C.C.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]24CC[C@@]3(C[C@@H]2[C@@](C)(Cc2ccccc2)OCO4)[C@H]1C5.Cc1ccc2c3c1O[C@H]1[C@@]45C=C[C@@]6(C[C@@H]4[C@@](C)(Cc4ccccc4)OCO5)[C@@H](C2)N(C)CC[C@]316.

What is the InChIKey of (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane?

The InChIKey is GSMYEAIQMFGKMW-NKFJDIHSSA-N. The full InChI is InChI=1S/C30H33NO3.C29H33NO4.2CH4/c1-19-9-10-21-15-23-28-11-12-30(26-29(28,13-14-31(23)3)24(21)25(19)34-26)22(17-28)27(2,32-18-33-30)16-20-7-5-4-6-8-20;1-26(15-18-6-4-3-5-7-18)21-16-27-10-11-29(21,33-17-32-26)25-28(27)12-13-30(2)22(27)14-19-8-9-20(31)24(34-25)23(19)28;;/h4-12,22-23,26H,13-18H2,1-3H3;3-9,21-22,25,31H,10-17H2,1-2H3;2*1H4/t22-,23-,26-,27-,28-,29+,30-;21-,22-,25-,26-,27-,28+,29-;;/m11../s1.

What are the key properties of (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane?

(1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane has a molecular weight of 947.27 g/mol, XLogP of 10.04, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane is sourced from PubChem (CID 158352720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).