(1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

C33H53NO8 — CID 124605114

About (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one

(1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (PubChem CID 124605114) has the molecular formula C33H53NO8 and a molecular weight of 591.79 g/mol. Its IUPAC name is (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.

Molecular Properties

• Compound Name: (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
• PubChem CID: 124605114
• Molecular Formula: C33H53NO8
• Molecular Weight: 591.79 g/mol
• Exact Mass: 591.38
• IUPAC Name: (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
• SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5C[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
• InChI: InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,21+,22+,23-,24+,26+,27-,28+,29-,30+,31-,32+,33-/m0/s1
• InChIKey: DHQFYEJMFMYGCV-ZOIBVQJZSA-N
• XLogP: 1.71
• TPSA: 139.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.79
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

The IUPAC name of (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one (CID 124605114) is (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one.

What is the SMILES notation for (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

The canonical SMILES for (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@H]4[C@H](CC(=O)[C@H]5C[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O.

What is the InChIKey of (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

The InChIKey is DHQFYEJMFMYGCV-ZOIBVQJZSA-N. The full InChI is InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,21+,22+,23-,24+,26+,27-,28+,29-,30+,31-,32+,33-/m0/s1.

What are the key properties of (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one?

(1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one has a molecular weight of 591.79 g/mol, XLogP of 1.71, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,9S,10S,11R,14S,15R,18S,20R,23R,24S)-10-hydroxy-6,10,23-trimethyl-20-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one is sourced from PubChem (CID 124605114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).