1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone

C43H72O10 — CID 58537562

About 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone

1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone (PubChem CID 58537562) has the molecular formula C43H72O10 and a molecular weight of 749.04 g/mol. Its IUPAC name is 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone
• PubChem CID: 58537562
• Molecular Formula: C43H72O10
• Molecular Weight: 749.04 g/mol
• Exact Mass: 748.51
• IUPAC Name: 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone
• SMILES: CC(=O)[C@]12CCC(C)(C)CC1C1CCC3C4(C)CC[C@H](O[C@@H]5OC(C)[C@H](O)[C@H](C)C5O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C(C)[C@@H]4CCC3(C)C1(C)CC2
• InChI: InChI=1S/C43H72O10/c1-22-26-12-15-42(9)31(11-10-27-28-20-39(5,6)16-18-43(28,25(4)45)19-17-41(27,42)8)40(26,7)14-13-29(22)51-38-36(23(2)32(46)24(3)50-38)53-37-35(49)34(48)33(47)30(21-44)52-37/h22-24,26-38,44,46-49H,10-21H2,1-9H3/t22?,23-,24?,26-,27?,28?,29-,30?,31?,32+,33-,34-,35?,36?,37-,38-,40?,41?,42?,43+/m0/s1
• InChIKey: RDRKKBZYZSSKTP-LAEGQMFPSA-N
• XLogP: 5.38
• TPSA: 155.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.04
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone?

The IUPAC name of 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone (CID 58537562) is 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone.

What is the SMILES notation for 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone?

The canonical SMILES for 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone is CC(=O)[C@]12CCC(C)(C)CC1C1CCC3C4(C)CC[C@H](O[C@@H]5OC(C)[C@H](O)[C@H](C)C5O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C(C)[C@@H]4CCC3(C)C1(C)CC2.

What is the InChIKey of 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone?

The InChIKey is RDRKKBZYZSSKTP-LAEGQMFPSA-N. The full InChI is InChI=1S/C43H72O10/c1-22-26-12-15-42(9)31(11-10-27-28-20-39(5,6)16-18-43(28,25(4)45)19-17-41(27,42)8)40(26,7)14-13-29(22)51-38-36(23(2)32(46)24(3)50-38)53-37-35(49)34(48)33(47)30(21-44)52-37/h22-24,26-38,44,46-49H,10-21H2,1-9H3/t22?,23-,24?,26-,27?,28?,29-,30?,31?,32+,33-,34-,35?,36?,37-,38-,40?,41?,42?,43+/m0/s1.

What are the key properties of 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone?

1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone has a molecular weight of 749.04 g/mol, XLogP of 5.38, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS,8aS,10S)-10-[(2R,4S,5R)-5-hydroxy-4,6-dimethyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14,14a,14b-hexadecahydro-1H-picen-4a-yl]ethanone is sourced from PubChem (CID 58537562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).