[(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate

C41H64O6 — CID 91035139

About [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate

[(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate (PubChem CID 91035139) has the molecular formula C41H64O6 and a molecular weight of 652.96 g/mol. Its IUPAC name is [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate
• PubChem CID: 91035139
• Molecular Formula: C41H64O6
• Molecular Weight: 652.96 g/mol
• Exact Mass: 652.47
• IUPAC Name: [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](C)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O
• InChI: InChI=1S/C41H64O6/c1-13-24(3)34(44)46-32-33(47-35(45)25(4)14-2)41(23-42)28(21-36(32,6)7)27-15-16-30-38(10)19-17-26(5)37(8,9)29(38)18-20-39(30,11)40(27,12)22-31(41)43/h13-15,26,28-33,42-43H,16-23H2,1-12H3/t26-,28?,29?,30?,31+,32-,33-,38-,39+,40+,41-/m0/s1
• InChIKey: JVGBNTKMGKTADH-JSVIKPMNSA-N
• XLogP: 8.36
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.96
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate?

The IUPAC name of [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate (CID 91035139) is [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate?

The canonical SMILES for [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1[C@H](OC(=O)C(C)=CC)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](C)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,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate?

The InChIKey is JVGBNTKMGKTADH-JSVIKPMNSA-N. The full InChI is InChI=1S/C41H64O6/c1-13-24(3)34(44)46-32-33(47-35(45)25(4)14-2)41(23-42)28(21-36(32,6)7)27-15-16-30-38(10)19-17-26(5)37(8,9)29(38)18-20-39(30,11)40(27,12)22-31(41)43/h13-15,26,28-33,42-43H,16-23H2,1-12H3/t26-,28?,29?,30?,31+,32-,33-,38-,39+,40+,41-/m0/s1.

What are the key properties of [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate?

[(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate has a molecular weight of 652.96 g/mol, XLogP of 8.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5R,6aS,6bR,10S,12aS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,10,12a-octamethyl-4-(2-methylbut-2-enoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 91035139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).