(4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid

C38H61NO8 — CID 124837121

About (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid

(4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid (PubChem CID 124837121) has the molecular formula C38H61NO8 and a molecular weight of 659.91 g/mol. Its IUPAC name is (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid
• PubChem CID: 124837121
• Molecular Formula: C38H61NO8
• Molecular Weight: 659.91 g/mol
• Exact Mass: 659.44
• IUPAC Name: (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](C(=O)O)[C@H]5CC[C@]34C)C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C38H61NO8/c1-20(41)39-29-31(43)30(42)25(19-40)46-33(29)47-28-13-14-36(6)26(35(28,4)5)12-16-38(8)27(36)10-9-24-22-17-34(2,3)18-23(32(44)45)21(22)11-15-37(24,38)7/h9,21-23,25-31,33,40,42-43H,10-19H2,1-8H3,(H,39,41)(H,44,45)/t21-,22+,23+,25+,26+,27+,28-,29+,30+,31+,33-,36-,37+,38+/m0/s1
• InChIKey: IRFGOAXIDQRBIK-XTKHHNSKSA-N
• XLogP: 5.06
• TPSA: 145.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.91
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid?

The IUPAC name of (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid (CID 124837121) is (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid.

What is the SMILES notation for (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid?

The canonical SMILES for (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)C[C@@H](C(=O)O)[C@H]5CC[C@]34C)C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid?

The InChIKey is IRFGOAXIDQRBIK-XTKHHNSKSA-N. The full InChI is InChI=1S/C38H61NO8/c1-20(41)39-29-31(43)30(42)25(19-40)46-33(29)47-28-13-14-36(6)26(35(28,4)5)12-16-38(8)27(36)10-9-24-22-17-34(2,3)18-23(32(44)45)21(22)11-15-37(24,38)7/h9,21-23,25-31,33,40,42-43H,10-19H2,1-8H3,(H,39,41)(H,44,45)/t21-,22+,23+,25+,26+,27+,28-,29+,30+,31+,33-,36-,37+,38+/m0/s1.

What are the key properties of (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid?

(4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid has a molecular weight of 659.91 g/mol, XLogP of 5.06, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid is sourced from PubChem (CID 124837121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).