[(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate

C34H54O6 — CID 139318074

IUPAC[(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate
SMILESCC(=O)OC1/C=C2\[C@H](CCCC3(C)C([C@H](C)CC(O)C=C(C)C)CC[C@@]3(C)C1C=O)CCC(OC(C)=O)C2(C)C
InChIInChI=1S/C34H54O6/c1-21(2)17-26(38)18-22(3)27-14-16-34(9)29(20-35)30(39-23(4)36)19-28-25(11-10-15-33(27,34)8)12-13-31(32(28,6)7)40-24(5)37/h17,19-20,22,25-27,29-31,38H,10-16,18H2,1-9H3/b28-19+/t22-,25-,26?,27?,29?,30?,31?,33?,34+/m1/s1
InChIKeyYRYWALDHJVVROH-BIEGFFSISA-N
MW558.80 g/mol
LogP6.99
Rot. Bonds7

About [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate

[(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate (PubChem CID 139318074) has the molecular formula C34H54O6 and a molecular weight of 558.80 g/mol. Its IUPAC name is [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate.

Molecular Properties

Compound Name[(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate
PubChem CID139318074
Molecular FormulaC34H54O6
Molecular Weight558.80 g/mol
Exact Mass558.39
IUPAC Name[(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate
SMILESCC(=O)OC1/C=C2\[C@H](CCCC3(C)C([C@H](C)CC(O)C=C(C)C)CC[C@@]3(C)C1C=O)CCC(OC(C)=O)C2(C)C
InChIInChI=1S/C34H54O6/c1-21(2)17-26(38)18-22(3)27-14-16-34(9)29(20-35)30(39-23(4)36)19-28-25(11-10-15-33(27,34)8)12-13-31(32(28,6)7)40-24(5)37/h17,19-20,22,25-27,29-31,38H,10-16,18H2,1-9H3/b28-19+/t22-,25-,26?,27?,29?,30?,31?,33?,34+/m1/s1
InChIKeyYRYWALDHJVVROH-BIEGFFSISA-N
XLogP6.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.80
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate with MolForge

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Related Compounds

(1E,3S,4R,5S,9R,13R,16S)-3,16-dihydroxy-8-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyltricyclo[11.4.0.05,9]heptadec-1-ene-4-carbaldehyde
CID 139493257
(3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
CID 101293615
[7-benzoyloxy-17-(4-benzoyloxy-6-methylhept-5-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 76536594
[(3S,8S,9R,10S,13S,14R,17S)-4,4,9,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14587398
(3S,4S,7R,8R,9S,10S,13R,14S,17R)-4-(hydroxymethyl)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 163047238
(8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,13,14-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
CID 101262795
(5R,9S,10R,13S,14S,17S)-17-[(2S,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 162914767
[(4R,6R)-6-[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3,7-dihydroxy-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-yl] acetate
CID 139318202
[(3S,7S,8S,9R,10R,13R,14S)-9-formyl-3-hydroxy-17-[(E)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 139318192
(E,6R)-4-hydroxy-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
CID 45271778
[(1S,3R,6S,7R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] sulfate
CID 171119649
[(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 23255198

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate?
The IUPAC name of [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate (CID 139318074) is [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate.
What is the SMILES notation for [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate?
The canonical SMILES for [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate is CC(=O)OC1/C=C2\[C@H](CCCC3(C)C([C@H](C)CC(O)C=C(C)C)CC[C@@]3(C)C1C=O)CCC(OC(C)=O)C2(C)C.
What is the InChIKey of [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate?
The InChIKey is YRYWALDHJVVROH-BIEGFFSISA-N. The full InChI is InChI=1S/C34H54O6/c1-21(2)17-26(38)18-22(3)27-14-16-34(9)29(20-35)30(39-23(4)36)19-28-25(11-10-15-33(27,34)8)12-13-31(32(28,6)7)40-24(5)37/h17,19-20,22,25-27,29-31,38H,10-16,18H2,1-9H3/b28-19+/t22-,25-,26?,27?,29?,30?,31?,33?,34+/m1/s1.
What are the key properties of [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate?
[(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate has a molecular weight of 558.80 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,12E)-11-acetyloxy-10-formyl-6-[(2R)-4-hydroxy-6-methylhept-5-en-2-yl]-5,9,14,14-tetramethyl-15-tricyclo[11.4.0.05,9]heptadec-12-enyl] acetate is sourced from PubChem (CID 139318074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).