[(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

C28H40O6 — CID 15487598

IUPAC[(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
SMILESCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@H]2C1
InChIInChI=1S/C28H40O6/c1-13(2)24(30)33-23-17(7)27(32)19-12-16(6)21(29)18(19)10-15(5)11-20(27)22-26(8,9)28(22,23)34-25(31)14(3)4/h11-14,17-20,22-23,32H,10H2,1-9H3/t17-,18+,19-,20+,22-,23-,27+,28-/m1/s1
InChIKeyKVMGTXYOMRXERQ-HLJWNXLPSA-N
MW472.62 g/mol
LogP4.26
Rot. Bonds4

About [(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

[(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 (PubChem CID 15487598) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID15487598
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name[(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
SMILESCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@H]2C1
InChIInChI=1S/C28H40O6/c1-13(2)24(30)33-23-17(7)27(32)19-12-16(6)21(29)18(19)10-15(5)11-20(27)22-26(8,9)28(22,23)34-25(31)14(3)4/h11-14,17-20,22-23,32H,10H2,1-9H3/t17-,18+,19-,20+,22-,23-,27+,28-/m1/s1
InChIKeyKVMGTXYOMRXERQ-HLJWNXLPSA-N
XLogP4.26
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 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

[(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
[13-acetyloxy-8-(acetyloxymethyl)-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
CID 3748772
[(1R,2R,6S,10S,11R,13S,14R,15R)-1,14-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 101104298
[(1R,2R,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] octa-2,4-dienoate
CID 91432566
[(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
[(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
[(1R,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradeca-2,4,6,8-tetraenoate
CID 162905681
[(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
(13,14-diacetyloxy-1,5-dihydroxy-4,12,12,15-tetramethyl-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl)methyl acetate
CID 541019
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is KVMGTXYOMRXERQ-HLJWNXLPSA-N. The full InChI is InChI=1S/C28H40O6/c1-13(2)24(30)33-23-17(7)27(32)19-12-16(6)21(29)18(19)10-15(5)11-20(27)22-26(8,9)28(22,23)34-25(31)14(3)4/h11-14,17-20,22-23,32H,10H2,1-9H3/t17-,18+,19-,20+,22-,23-,27+,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 472.62 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 15487598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).