(2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile

C35H45N3O8 — CID 90820609

About (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile

(2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile (PubChem CID 90820609) has the molecular formula C35H45N3O8 and a molecular weight of 635.76 g/mol. Its IUPAC name is (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile.

Molecular Properties

• Compound Name: (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
• PubChem CID: 90820609
• Molecular Formula: C35H45N3O8
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.32
• IUPAC Name: (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile
• SMILES: C=CCOc1c(C)c2c(c3c1C[C@H]1C4c5c(cc(C)c(OC)c5OCOC)CC([C@H](C#N)N1[C@H]3COC(C)(C)OC)N4C)OCO2
• InChI: InChI=1S/C35H45N3O8/c1-10-11-42-31-20(3)32-34(45-18-44-32)28-22(31)14-24-29-27-21(12-19(2)30(40-8)33(27)43-17-39-7)13-23(37(29)6)25(15-36)38(24)26(28)16-46-35(4,5)41-9/h10,12,23-26,29H,1,11,13-14,16-18H2,2-9H3/t23?,24-,25-,26-,29?/m0/s1
• InChIKey: ANCFGXUSVZPARJ-YKGZRHJISA-N
• XLogP: 4.76
• TPSA: 104.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The IUPAC name of (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile (CID 90820609) is (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile.

What is the SMILES notation for (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The canonical SMILES for (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile is C=CCOc1c(C)c2c(c3c1C[C@H]1C4c5c(cc(C)c(OC)c5OCOC)CC([C@H](C#N)N1[C@H]3COC(C)(C)OC)N4C)OCO2.

What is the InChIKey of (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

The InChIKey is ANCFGXUSVZPARJ-YKGZRHJISA-N. The full InChI is InChI=1S/C35H45N3O8/c1-10-11-42-31-20(3)32-34(45-18-44-32)28-22(31)14-24-29-27-21(12-19(2)30(40-8)33(27)43-17-39-7)13-23(37(29)6)25(15-36)38(24)26(28)16-46-35(4,5)41-9/h10,12,23-26,29H,1,11,13-14,16-18H2,2-9H3/t23?,24-,25-,26-,29?/m0/s1.

What are the key properties of (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile?

(2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile has a molecular weight of 635.76 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-15-carbonitrile is sourced from PubChem (CID 90820609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).