(1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile

C40H41N3O7 — CID 173484355

About (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile

(1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile (PubChem CID 173484355) has the molecular formula C40H41N3O7 and a molecular weight of 675.78 g/mol. Its IUPAC name is (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile.

Molecular Properties

• Compound Name: (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
• PubChem CID: 173484355
• Molecular Formula: C40H41N3O7
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.29
• IUPAC Name: (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
• SMILES: COc1c(C)cc2c(c1OCc1ccccc1)[C@H]1[C@H]3[C@H](O)c4c(O)c(C)c5c(c4[C@H](COCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
• InChI: InChI=1S/C40H41N3O7/c1-22-15-26-16-27-28(17-41)43-29(20-47-18-24-11-7-5-8-12-24)31-32(35(44)23(2)38-40(31)50-21-49-38)36(45)34(43)33(42(27)3)30(26)39(37(22)46-4)48-19-25-13-9-6-10-14-25/h5-15,27-29,33-34,36,44-45H,16,18-21H2,1-4H3/t27-,28-,29-,33-,34-,36+/m0/s1
• InChIKey: ANRJJTLRBSRERN-ORLMJBFPSA-N
• XLogP: 5.80
• TPSA: 116.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The IUPAC name of (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile (CID 173484355) is (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile.

What is the SMILES notation for (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The canonical SMILES for (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile is COc1c(C)cc2c(c1OCc1ccccc1)[C@H]1[C@H]3[C@H](O)c4c(O)c(C)c5c(c4[C@H](COCc4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

The InChIKey is ANRJJTLRBSRERN-ORLMJBFPSA-N. The full InChI is InChI=1S/C40H41N3O7/c1-22-15-26-16-27-28(17-41)43-29(20-47-18-24-11-7-5-8-12-24)31-32(35(44)23(2)38-40(31)50-21-49-38)36(45)34(43)33(42(27)3)30(26)39(37(22)46-4)48-19-25-13-9-6-10-14-25/h5-15,27-29,33-34,36,44-45H,16,18-21H2,1-4H3/t27-,28-,29-,33-,34-,36+/m0/s1.

What are the key properties of (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile?

(1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile has a molecular weight of 675.78 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile is sourced from PubChem (CID 173484355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).