1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone

C48H80O5 — CID 157393500

About 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone

1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone (PubChem CID 157393500) has the molecular formula C48H80O5 and a molecular weight of 737.16 g/mol. Its IUPAC name is 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone
• PubChem CID: 157393500
• Molecular Formula: C48H80O5
• Molecular Weight: 737.16 g/mol
• Exact Mass: 736.60
• IUPAC Name: 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone
• SMILES: CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(C)=O)CCC6(C)[C@]5(C)CC[C@H]4C3C)OC(C)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C48H80O5/c1-15-38-29(4)27(2)31(6)42(51-38)53-41-30(5)28(3)33(8)50-43(41)52-39-19-20-45(12)35(32(39)7)18-21-47(14)40(45)17-16-36-37-26-44(10,11)22-24-48(37,34(9)49)25-23-46(36,47)13/h16,27-33,35,37-43H,15,17-26H2,1-14H3/t27-,28-,29+,30-,31?,32?,33?,35-,37?,38?,39-,40?,41?,42-,43-,45?,46?,47+,48+/m0/s1
• InChIKey: DUVMRWINFFALCJ-SPWRUAJJSA-N
• XLogP: 11.82
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.16
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone?

The IUPAC name of 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone (CID 157393500) is 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone.

What is the SMILES notation for 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone?

The canonical SMILES for 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone is CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(C)=O)CCC6(C)[C@]5(C)CC[C@H]4C3C)OC(C)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@H]1C.

What is the InChIKey of 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone?

The InChIKey is DUVMRWINFFALCJ-SPWRUAJJSA-N. The full InChI is InChI=1S/C48H80O5/c1-15-38-29(4)27(2)31(6)42(51-38)53-41-30(5)28(3)33(8)50-43(41)52-39-19-20-45(12)35(32(39)7)18-21-47(14)40(45)17-16-36-37-26-44(10,11)22-24-48(37,34(9)49)25-23-46(36,47)13/h16,27-33,35,37-43H,15,17-26H2,1-14H3/t27-,28-,29+,30-,31?,32?,33?,35-,37?,38?,39-,40?,41?,42-,43-,45?,46?,47+,48+/m0/s1.

What are the key properties of 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone?

1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone has a molecular weight of 737.16 g/mol, XLogP of 11.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS,6bR,8aS,10S)-10-[(2S,4S,5S)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone is sourced from PubChem (CID 157393500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).