(1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene

C70H90N6O16 — CID 159261653

About (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene

(1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene (PubChem CID 159261653) has the molecular formula C70H90N6O16 and a molecular weight of 1271.52 g/mol. Its IUPAC name is (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene.

Molecular Properties

• Compound Name: (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene
• PubChem CID: 159261653
• Molecular Formula: C70H90N6O16
• Molecular Weight: 1271.52 g/mol
• Exact Mass: 1270.64
• IUPAC Name: (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene
• SMILES: C=C(C)OC.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOC)C[C@@H](C(C#N)N1[C@H]3CO)N4C)OCO2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOC)C[C@@H](C(C#N)N1[C@H]3COC(C)(C)OC)N4C)OCO2
• InChI: InChI=1S/C35H45N3O8.C31H37N3O7.C4H8O/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;1-7-8-38-28-17(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;1-4(2)5-3/h10,12,23-26,29H,1,11,13-14,16-18H2,2-9H3;7,9,20-23,26,35H,1,8,10-11,13-15H2,2-6H3;1H2,2-3H3/t23-,24?,25?,26-,29-;20-,21?,22?,23-,26-;/m00./s1
• InChIKey: KWOWQCDXKUIMPC-WZXDBJAMSA-N
• XLogP: 9.28
• TPSA: 219.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.52
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene?

The IUPAC name of (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene (CID 159261653) is (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene.

What is the SMILES notation for (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene?

The canonical SMILES for (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene is C=C(C)OC.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOC)C[C@@H](C(C#N)N1[C@H]3CO)N4C)OCO2.C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5OCOC)C[C@@H](C(C#N)N1[C@H]3COC(C)(C)OC)N4C)OCO2.

What is the InChIKey of (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene?

The InChIKey is KWOWQCDXKUIMPC-WZXDBJAMSA-N. The full InChI is InChI=1S/C35H45N3O8.C31H37N3O7.C4H8O/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;1-7-8-38-28-17(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;1-4(2)5-3/h10,12,23-26,29H,1,11,13-14,16-18H2,2-9H3;7,9,20-23,26,35H,1,8,10-11,13-15H2,2-6H3;1H2,2-3H3/t23-,24?,25?,26-,29-;20-,21?,22?,23-,26-;/m00./s1.

What are the key properties of (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene?

(1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene has a molecular weight of 1271.52 g/mol, XLogP of 9.28, 20 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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;(1R,13R,16S)-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;2-methoxyprop-1-ene is sourced from PubChem (CID 159261653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).