[(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate

C29H40O7 — CID 132553131

IUPAC[(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C[C@@]3(O)CC(C=O)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C
InChIInChI=1S/C29H40O7/c1-9-17(5)25(32)35-23-18(6)28(34)20(22-26(7,8)29(22,23)36-24(31)15(2)3)11-19(14-30)13-27(33)12-16(4)10-21(27)28/h9-11,14-15,18,20-23,33-34H,12-13H2,1-8H3/b17-9+/t18-,20+,21-,22-,23-,27-,28-,29-/m1/s1
InChIKeyYYYYUSJDXQRMPI-LSFSYHLNSA-N
MW500.63 g/mol
LogP3.68
Rot. Bonds5

About [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate

[(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate (PubChem CID 132553131) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
PubChem CID132553131
Molecular FormulaC29H40O7
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Name[(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C[C@@]3(O)CC(C=O)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C
InChIInChI=1S/C29H40O7/c1-9-17(5)25(32)35-23-18(6)28(34)20(22-26(7,8)29(22,23)36-24(31)15(2)3)11-19(14-30)13-27(33)12-16(4)10-21(27)28/h9-11,14-15,18,20-23,33-34H,12-13H2,1-8H3/b17-9+/t18-,20+,21-,22-,23-,27-,28-,29-/m1/s1
InChIKeyYYYYUSJDXQRMPI-LSFSYHLNSA-N
XLogP3.68
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbut-2-enoate
CID 162901991
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (Z)-2-methylbut-2-enoate
CID 166627400
[(1R,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate
CID 155552431
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
CID 155520110
[(1S,2R,6R,10S,11S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2S)-2-methylbutanoate
CID 98051770
[13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate
CID 71694441
[(1R,2R,6S,10S,11R,13S,14R,15R)-1-hydroxy-4,8,12,12,15-pentamethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate
CID 15487598
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate
CID 24837274
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octanoate
CID 130476771
[(1R,2R,6S,10S,11R,13R,14S,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2R)-2-methylbutanoate
CID 98051777
ethane;propane;[1,6,10-trihydroxy-9-(hydroxymethyl)-4,13,13,16-tetramethyl-15-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-oxapentacyclo[9.5.0.02,6.07,9.012,14]hexadec-3-en-14-yl] 2-methylbutanoate
CID 162257986
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (2Z,4E)-deca-2,4-dienoate
CID 155543496

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate (CID 132553131) is [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C[C@@]3(O)CC(C=O)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C.
What is the InChIKey of [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate?
The InChIKey is YYYYUSJDXQRMPI-LSFSYHLNSA-N. The full InChI is InChI=1S/C29H40O7/c1-9-17(5)25(32)35-23-18(6)28(34)20(22-26(7,8)29(22,23)36-24(31)15(2)3)11-19(14-30)13-27(33)12-16(4)10-21(27)28/h9-11,14-15,18,20-23,33-34H,12-13H2,1-8H3/b17-9+/t18-,20+,21-,22-,23-,27-,28-,29-/m1/s1.
What are the key properties of [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate?
[(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate has a molecular weight of 500.63 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,10S,11R,13S,14R,15R)-8-formyl-1,6-dihydroxy-4,12,12,15-tetramethyl-13-(2-methylpropanoyloxy)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 132553131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).