[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate

C46H68O9 — CID 126497074

IUPAC[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC=C[C@]12CC[C@H](O)[C@](C)(COC(=O)/C(C)=C\C)C1CC[C@]1(C)C2CC=C2C3CC(C)(C)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@]3(COC(=O)/C(C)=C\C)[C@H](O)C[C@]21C
InChIInChI=1S/C46H68O9/c1-13-27(5)38(50)53-25-42(10)32-19-21-43(11)33(45(32,16-4)22-20-34(42)47)18-17-30-31-23-41(8,9)36(49)37(55-40(52)29(7)15-3)46(31,35(48)24-44(30,43)12)26-54-39(51)28(6)14-2/h13-17,31-37,47-49H,4,18-26H2,1-3,5-12H3/b27-13-,28-14-,29-15-/t31?,32?,33?,34-,35+,36-,37-,42+,43+,44+,45-,46-/m0/s1
InChIKeyRNLGGEAVHDBLGG-PCLWTREZSA-N
MW765.04 g/mol
LogP7.74
Rot. Bonds9

About [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 126497074) has the molecular formula C46H68O9 and a molecular weight of 765.04 g/mol. Its IUPAC name is [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID126497074
Molecular FormulaC46H68O9
Molecular Weight765.04 g/mol
Exact Mass764.49
IUPAC Name[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC=C[C@]12CC[C@H](O)[C@](C)(COC(=O)/C(C)=C\C)C1CC[C@]1(C)C2CC=C2C3CC(C)(C)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@]3(COC(=O)/C(C)=C\C)[C@H](O)C[C@]21C
InChIInChI=1S/C46H68O9/c1-13-27(5)38(50)53-25-42(10)32-19-21-43(11)33(45(32,16-4)22-20-34(42)47)18-17-30-31-23-41(8,9)36(49)37(55-40(52)29(7)15-3)46(31,35(48)24-44(30,43)12)26-54-39(51)28(6)14-2/h13-17,31-37,47-49H,4,18-26H2,1-3,5-12H3/b27-13-,28-14-,29-15-/t31?,32?,33?,34-,35+,36-,37-,42+,43+,44+,45-,46-/m0/s1
InChIKeyRNLGGEAVHDBLGG-PCLWTREZSA-N
XLogP7.74
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.04
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate
CID 123916972
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
CID 70936795
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-10-[(E)-but-2-enoyl]oxy-14b-ethenyl-3,8,9-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-but-2-enoate
CID 126497115
[(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane
CID 161190966
[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-(2-methylpropanoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
CID 46888250
[(4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-acetyloxy-4a-(acetyloxymethyl)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
CID 102403298
[(3R,4R,4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate
CID 162878307
[(4aR,6aR,6aS,6bR,8aR,9S,12aR,14bS)-4,5,10-trihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (E)-2-methylbut-2-enoate
CID 101426287
[(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
CID 154954053
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-10-but-2-enoyloxy-8a-(but-2-enoyloxymethyl)-3,8,9-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl but-2-enoate
CID 123827599
[(3R,4S,4aR,5R,6aS,6bR,9S,10S,12aR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3-[(Z)-3-methyl-2-oxopent-3-enyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (Z)-2-methylbut-2-enoate
CID 59617483
[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
CID 102572870

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate (CID 126497074) is [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate is C=C[C@]12CC[C@H](O)[C@](C)(COC(=O)/C(C)=C\C)C1CC[C@]1(C)C2CC=C2C3CC(C)(C)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@]3(COC(=O)/C(C)=C\C)[C@H](O)C[C@]21C.
What is the InChIKey of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is RNLGGEAVHDBLGG-PCLWTREZSA-N. The full InChI is InChI=1S/C46H68O9/c1-13-27(5)38(50)53-25-42(10)32-19-21-43(11)33(45(32,16-4)22-20-34(42)47)18-17-30-31-23-41(8,9)36(49)37(55-40(52)29(7)15-3)46(31,35(48)24-44(30,43)12)26-54-39(51)28(6)14-2/h13-17,31-37,47-49H,4,18-26H2,1-3,5-12H3/b27-13-,28-14-,29-15-/t31?,32?,33?,34-,35+,36-,37-,42+,43+,44+,45-,46-/m0/s1.
What are the key properties of [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate?
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 765.04 g/mol, XLogP of 7.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 126497074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).