methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

C22H26O6 — CID 134979591

IUPACmethyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2C12C=C[C@H](OC(C)=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C22H26O6/c1-11-9-21-10-13(11)5-6-14(21)22-8-7-15(27-12(2)23)20(3,19(25)28-22)17(22)16(21)18(24)26-4/h7-8,13-17H,1,5-6,9-10H2,2-4H3/t13-,14-,15+,16-,17-,20+,21+,22?/m1/s1
InChIKeyNCIYHJXSHQRFBI-LHOAIBDMSA-N
MW386.44 g/mol
LogP2.57
Rot. Bonds2

About methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (PubChem CID 134979591) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
PubChem CID134979591
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Namemethyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2C12C=C[C@H](OC(C)=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C22H26O6/c1-11-9-21-10-13(11)5-6-14(21)22-8-7-15(27-12(2)23)20(3,19(25)28-22)17(22)16(21)18(24)26-4/h7-8,13-17H,1,5-6,9-10H2,2-4H3/t13-,14-,15+,16-,17-,20+,21+,22?/m1/s1
InChIKeyNCIYHJXSHQRFBI-LHOAIBDMSA-N
XLogP2.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate with MolForge

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Related Compounds

(+)-Gibberellic Acid
CID 6466
Gibberellin A7
CID 92782
Gibberellin
CID 522636
Gibberellin A5
CID 5281988
Gibberellin A32
CID 10992484
(1R,2R,5S,8S,9S,10R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo(9.3.2.15,8.01,10.02,8)heptadec-13-ene-9-carboxylic acid
CID 439551
Gibberellin A87
CID 101663385
Gibberellin A30
CID 21596344
Gibberellic Acid 3-Isolactone
CID 12897222
(1S,2S,3S,4S,10R,13S,17R)-13,17-dihydroxy-4-methyl-14-methylidene-5-oxo-6-oxapentacyclo[11.2.1.14,7.01,10.03,9]heptadec-8-ene-2-carboxylic acid
CID 139597113
Gibberellin A88
CID 11034886
Gibberellin A68
CID 14605557

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The IUPAC name of methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate (CID 134979591) is methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate.
What is the SMILES notation for methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The canonical SMILES for methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is C=C1C[C@]23C[C@H]1CC[C@H]2C12C=C[C@H](OC(C)=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC.
What is the InChIKey of methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
The InChIKey is NCIYHJXSHQRFBI-LHOAIBDMSA-N. The full InChI is InChI=1S/C22H26O6/c1-11-9-21-10-13(11)5-6-14(21)22-8-7-15(27-12(2)23)20(3,19(25)28-22)17(22)16(21)18(24)26-4/h7-8,13-17H,1,5-6,9-10H2,2-4H3/t13-,14-,15+,16-,17-,20+,21+,22?/m1/s1.
What are the key properties of methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate?
methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R,8R,9S,10R,11R,12S)-12-acetyloxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate is sourced from PubChem (CID 134979591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).