(1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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

C31H37N3O7 — CID 90820504

About (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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

(1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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 90820504) has the molecular formula C31H37N3O7 and a molecular weight of 565.66 g/mol. Its IUPAC name is (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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: (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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: 90820504
• Molecular Formula: C31H37N3O7
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.27
• IUPAC Name: (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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: [3H]OC[C@H]1c2c(c(OCC=C)c(C)c3c2OCO3)C[C@H]2[C@@H]3c4c(cc(C)c(OC)c4OCOC)C[C@H]([C@H](C#N)N12)N3C
• InChI: InChI=1S/C31H37N3O7/c1-7-8-38-28-17(3)29-31(41-15-40-29)25-19(28)11-21-26-24-18(9-16(2)27(37-6)30(24)39-14-36-5)10-20(33(26)4)22(12-32)34(21)23(25)13-35/h7,9,20-23,26,35H,1,8,10-11,13-15H2,2-6H3/t20-,21+,22+,23+,26-/m1/s1/i35T
• InChIKey: LQURVKKEVZIXBP-IEINFMADSA-N
• XLogP: 3.35
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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 (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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 90820504) is (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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 (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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 (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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 [3H]OC[C@H]1c2c(c(OCC=C)c(C)c3c2OCO3)C[C@H]2[C@@H]3c4c(cc(C)c(OC)c4OCOC)C[C@H]([C@H](C#N)N12)N3C.

What is the InChIKey of (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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 LQURVKKEVZIXBP-IEINFMADSA-N. The full InChI is InChI=1S/C31H37N3O7/c1-7-8-38-28-17(3)29-31(41-15-40-29)25-19(28)11-21-26-24-18(9-16(2)27(37-6)30(24)39-14-36-5)10-20(33(26)4)22(12-32)34(21)23(25)13-35/h7,9,20-23,26,35H,1,8,10-11,13-15H2,2-6H3/t20-,21+,22+,23+,26-/m1/s1/i35T.

What are the key properties of (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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?

(1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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 565.66 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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 90820504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).