(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone

C37H40N8O8 — CID 155491742

About (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone

(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone (PubChem CID 155491742) has the molecular formula C37H40N8O8 and a molecular weight of 724.78 g/mol. Its IUPAC name is (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone.

Molecular Properties

• Compound Name: (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
• PubChem CID: 155491742
• Molecular Formula: C37H40N8O8
• Molecular Weight: 724.78 g/mol
• Exact Mass: 724.30
• IUPAC Name: (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone
• SMILES: Cc1[nH]c2ccccc2c1CC(=O)N1CCNC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC(=O)c2cc(on2)C1
• InChI: InChI=1S/C37H40N8O8/c1-20-26(25-11-7-8-12-27(25)39-20)17-31(47)45-14-13-38-33(48)21(2)40-36(51)32(22(3)46)43-35(50)30-19-52-37(42-30)29(15-23-9-5-4-6-10-23)41-34(49)28-16-24(18-45)53-44-28/h4-12,16,19,21-22,29,32,39,46H,13-15,17-18H2,1-3H3,(H,38,48)(H,40,51)(H,41,49)(H,43,50)/t21-,22-,29-,32+/m1/s1
• InChIKey: HOROXDUEDGYJFE-UWIQDFHRSA-N
• XLogP: 1.85
• TPSA: 224.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.78
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone?

The IUPAC name of (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone (CID 155491742) is (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone.

What is the SMILES notation for (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone?

The canonical SMILES for (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone is Cc1[nH]c2ccccc2c1CC(=O)N1CCNC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC(=O)c2cc(on2)C1.

What is the InChIKey of (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone?

The InChIKey is HOROXDUEDGYJFE-UWIQDFHRSA-N. The full InChI is InChI=1S/C37H40N8O8/c1-20-26(25-11-7-8-12-27(25)39-20)17-31(47)45-14-13-38-33(48)21(2)40-36(51)32(22(3)46)43-35(50)30-19-52-37(42-30)29(15-23-9-5-4-6-10-23)41-34(49)28-16-24(18-45)53-44-28/h4-12,16,19,21-22,29,32,39,46H,13-15,17-18H2,1-3H3,(H,38,48)(H,40,51)(H,41,49)(H,43,50)/t21-,22-,29-,32+/m1/s1.

What are the key properties of (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone?

(2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone has a molecular weight of 724.78 g/mol, XLogP of 1.85, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,15R,18S)-2-benzyl-18-[(1R)-1-hydroxyethyl]-15-methyl-10-[2-(2-methyl-1H-indol-3-yl)acetyl]-7,23-dioxa-3,6,10,13,16,19,24-heptazatricyclo[19.2.1.15,8]pentacosa-1(24),5,8(25),21-tetraene-4,14,17,20-tetrone is sourced from PubChem (CID 155491742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).