(6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone

C42H49N11O9S — CID 143925324

About (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone

(6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone (PubChem CID 143925324) has the molecular formula C42H49N11O9S and a molecular weight of 883.99 g/mol. Its IUPAC name is (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone.

Molecular Properties

• Compound Name: (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone
• PubChem CID: 143925324
• Molecular Formula: C42H49N11O9S
• Molecular Weight: 883.99 g/mol
• Exact Mass: 883.34
• IUPAC Name: (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone
• SMILES: C=C1NC(=O)[C@@H]2NC(=O)CNC(=O)[C@H](Cc3c[nH]c4cccc(OC)c34)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3csc(n3)[C@@H](COCC(C)C)NC(=O)CN(C)N1O2
• InChI: InChI=1S/C42H49N11O9S/c1-22(2)19-61-20-31-42-50-32(21-63-42)39(58)49-30(13-24-15-43-27-10-7-6-9-26(24)27)38(57)48-29(14-25-16-44-28-11-8-12-33(60-5)36(25)28)37(56)45-17-34(54)51-41-40(59)46-23(3)53(62-41)52(4)18-35(55)47-31/h6-12,15-16,21-22,29-31,41,43-44H,3,13-14,17-20H2,1-2,4-5H3,(H,45,56)(H,46,59)(H,47,55)(H,48,57)(H,49,58)(H,51,54)/t29-,30-,31+,41+/m0/s1
• InChIKey: YKRUYMAGRYAFOS-PQCJWRMXSA-N
• XLogP: 1.27
• TPSA: 253.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.99
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone?

The IUPAC name of (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone (CID 143925324) is (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone.

What is the SMILES notation for (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone?

The canonical SMILES for (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone is C=C1NC(=O)[C@@H]2NC(=O)CNC(=O)[C@H](Cc3c[nH]c4cccc(OC)c34)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3csc(n3)[C@@H](COCC(C)C)NC(=O)CN(C)N1O2.

What is the InChIKey of (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone?

The InChIKey is YKRUYMAGRYAFOS-PQCJWRMXSA-N. The full InChI is InChI=1S/C42H49N11O9S/c1-22(2)19-61-20-31-42-50-32(21-63-42)39(58)49-30(13-24-15-43-27-10-7-6-9-26(24)27)38(57)48-29(14-25-16-44-28-11-8-12-33(60-5)36(25)28)37(56)45-17-34(54)51-41-40(59)46-23(3)53(62-41)52(4)18-35(55)47-31/h6-12,15-16,21-22,29-31,41,43-44H,3,13-14,17-20H2,1-2,4-5H3,(H,45,56)(H,46,59)(H,47,55)(H,48,57)(H,49,58)(H,51,54)/t29-,30-,31+,41+/m0/s1.

What are the key properties of (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone?

(6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone has a molecular weight of 883.99 g/mol, XLogP of 1.27, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,13S,16S,22R)-13-(1H-indol-3-ylmethyl)-16-[(4-methoxy-1H-indol-3-yl)methyl]-2-methyl-25-methylidene-6-(2-methylpropoxymethyl)-26-oxa-8-thia-1,2,5,12,15,18,21,24,27-nonazatricyclo[20.3.1.17,10]heptacosa-7(27),9-diene-4,11,14,17,20,23-hexone is sourced from PubChem (CID 143925324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).