(1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione

C41H44N2O8 — CID 163154530

About (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione

(1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione (PubChem CID 163154530) has the molecular formula C41H44N2O8 and a molecular weight of 692.81 g/mol. Its IUPAC name is (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione.

Molecular Properties

• Compound Name: (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione
• PubChem CID: 163154530
• Molecular Formula: C41H44N2O8
• Molecular Weight: 692.81 g/mol
• Exact Mass: 692.31
• IUPAC Name: (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione
• SMILES: CC1=C[C@@H]2/C=C/C[C@@H](C)/C=C(/C)[C@@H](O)C(=O)[C@H]3[C@H](C(=O)[C@]24C(=O)N[C@@H](Cc2c[nH]c5ccccc25)[C@@H]4[C@@H]1C)[C@H]1O[C@@H]3c2c(C)c(O)c(O)c(O)c21
• InChI: InChI=1S/C41H44N2O8/c1-17-9-8-10-23-14-18(2)20(4)31-26(15-22-16-42-25-12-7-6-11-24(22)25)43-40(50)41(23,31)39(49)30-29(34(46)32(44)19(3)13-17)37-27-21(5)33(45)36(48)35(47)28(27)38(30)51-37/h6-8,10-14,16-17,20,23,26,29-32,37-38,42,44-45,47-48H,9,15H2,1-5H3,(H,43,50)/b10-8+,19-13-/t17-,20-,23+,26+,29-,30+,31+,32-,37-,38+,41+/m1/s1
• InChIKey: OPGBISCAYSTCSJ-RUZDOQEDSA-N
• XLogP: 5.55
• TPSA: 169.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.81
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione?

The IUPAC name of (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione (CID 163154530) is (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione.

What is the SMILES notation for (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione?

The canonical SMILES for (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione is CC1=C[C@@H]2/C=C/C[C@@H](C)/C=C(/C)[C@@H](O)C(=O)[C@H]3[C@H](C(=O)[C@]24C(=O)N[C@@H](Cc2c[nH]c5ccccc25)[C@@H]4[C@@H]1C)[C@H]1O[C@@H]3c2c(C)c(O)c(O)c(O)c21.

What is the InChIKey of (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione?

The InChIKey is OPGBISCAYSTCSJ-RUZDOQEDSA-N. The full InChI is InChI=1S/C41H44N2O8/c1-17-9-8-10-23-14-18(2)20(4)31-26(15-22-16-42-25-12-7-6-11-24(22)25)43-40(50)41(23,31)39(49)30-29(34(46)32(44)19(3)13-17)37-27-21(5)33(45)36(48)35(47)28(27)38(30)51-37/h6-8,10-14,16-17,20,23,26,29-32,37-38,42,44-45,47-48H,9,15H2,1-5H3,(H,43,50)/b10-8+,19-13-/t17-,20-,23+,26+,29-,30+,31+,32-,37-,38+,41+/m1/s1.

What are the key properties of (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione?

(1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione has a molecular weight of 692.81 g/mol, XLogP of 5.55, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,7S,8R,9S,12S,13E,16R,17Z,19R,21S,22S)-19,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,16,18,24-pentamethyl-29-oxa-6-azahexacyclo[20.6.1.02,21.04,8.04,12.023,28]nonacosa-10,13,17,23,25,27-hexaene-3,5,20-trione is sourced from PubChem (CID 163154530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).