[(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate

C41H66O7 — CID 163878728

About [(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate

[(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163878728) has the molecular formula C41H66O7 and a molecular weight of 670.97 g/mol. Its IUPAC name is [(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 163878728
• Molecular Formula: C41H66O7
• Molecular Weight: 670.97 g/mol
• Exact Mass: 670.48
• IUPAC Name: [(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)CO[C@H]1[C@H](OC(=O)/C(C)=C\C)C(C)(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)C21COC
• InChI: InChI=1S/C41H66O7/c1-13-24(3)22-47-34-33(48-35(45)25(4)14-2)36(5,6)21-27-26-15-16-29-38(9)19-18-30(42)37(7,8)28(38)17-20-39(29,10)40(26,11)31(43)32(44)41(27,34)23-46-12/h13-15,27-34,42-44H,16-23H2,1-12H3/b24-13-,25-14-/t27?,28?,29?,30-,31-,32+,33-,34-,38-,39+,40-,41?/m0/s1
• InChIKey: PRFRVWXXIBEIAF-AIBUCRLSSA-N
• XLogP: 7.19
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.97
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate (CID 163878728) is [(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate.

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

The canonical SMILES for [(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)CO[C@H]1[C@H](OC(=O)/C(C)=C\C)C(C)(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)C21COC.

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

The InChIKey is PRFRVWXXIBEIAF-AIBUCRLSSA-N. The full InChI is InChI=1S/C41H66O7/c1-13-24(3)22-47-34-33(48-35(45)25(4)14-2)36(5,6)21-27-26-15-16-29-38(9)19-18-30(42)37(7,8)28(38)17-20-39(29,10)40(26,11)31(43)32(44)41(27,34)23-46-12/h13-15,27-34,42-44H,16-23H2,1-12H3/b24-13-,25-14-/t27?,28?,29?,30-,31-,32+,33-,34-,38-,39+,40-,41?/m0/s1.

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

[(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 670.97 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6R,6aS,6bR,10S,12aR)-5,6,10-trihydroxy-4a-(methoxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163878728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).