[(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate

C41H66O8 — CID 121458545

About [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate

[(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 121458545) has the molecular formula C41H66O8 and a molecular weight of 686.97 g/mol. Its IUPAC name is [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 121458545
• Molecular Formula: C41H66O8
• Molecular Weight: 686.97 g/mol
• Exact Mass: 686.48
• IUPAC Name: [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2([C@H](C)O)C(CC1(C)C)[C@@]1(O)CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C41H66O8/c1-13-23(3)33(45)48-31-32(49-34(46)24(4)14-2)41(25(5)42)28(21-35(31,6)7)40(47)20-16-27-37(10)18-17-29(43)36(8,9)26(37)15-19-38(27,11)39(40,12)22-30(41)44/h13-14,25-32,42-44,47H,15-22H2,1-12H3/b23-13-,24-14-/t25-,26?,27?,28?,29-,30+,31-,32-,37-,38+,39-,40-,41-/m0/s1
• InChIKey: AXBFNFJVJVZKSA-YEHDENEBSA-N
• XLogP: 6.67
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.97
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate (CID 121458545) is [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2([C@H](C)O)C(CC1(C)C)[C@@]1(O)CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.

What is the InChIKey of [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is AXBFNFJVJVZKSA-YEHDENEBSA-N. The full InChI is InChI=1S/C41H66O8/c1-13-23(3)33(45)48-31-32(49-34(46)24(4)14-2)41(25(5)42)28(21-35(31,6)7)40(47)20-16-27-37(10)18-17-29(43)36(8,9)26(37)15-19-38(27,11)39(40,12)22-30(41)44/h13-14,25-32,42-44,47H,15-22H2,1-12H3/b23-13-,24-14-/t25-,26?,27?,28?,29-,30+,31-,32-,37-,38+,39-,40-,41-/m0/s1.

What are the key properties of [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

[(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 686.97 g/mol, XLogP of 6.67, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS)-5,10,14a-trihydroxy-4a-[(1S)-1-hydroxyethyl]-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 121458545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).