[2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate

C22H28O5 — CID 89329748

IUPAC[2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate
SMILESC[C@]12CCC3C(C[C@H]4OC[C@@]35CCC(=O)C=C45)C1CC[C@@H]2C(=O)COC=O
InChIInChI=1S/C22H28O5/c1-21-6-5-16-14(15(21)2-3-17(21)19(25)10-26-12-23)9-20-18-8-13(24)4-7-22(16,18)11-27-20/h8,12,14-17,20H,2-7,9-11H2,1H3/t14?,15?,16?,17-,20-,21+,22+/m1/s1
InChIKeyVRXPAFYJNNYBRS-FXHTYAHPSA-N
MW372.46 g/mol
LogP2.87
Rot. Bonds4

About [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate

[2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate (PubChem CID 89329748) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate.

Molecular Properties

Compound Name[2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate
PubChem CID89329748
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name[2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate
SMILESC[C@]12CCC3C(C[C@H]4OC[C@@]35CCC(=O)C=C45)C1CC[C@@H]2C(=O)COC=O
InChIInChI=1S/C22H28O5/c1-21-6-5-16-14(15(21)2-3-17(21)19(25)10-26-12-23)9-20-18-8-13(24)4-7-22(16,18)11-27-20/h8,12,14-17,20H,2-7,9-11H2,1H3/t14?,15?,16?,17-,20-,21+,22+/m1/s1
InChIKeyVRXPAFYJNNYBRS-FXHTYAHPSA-N
XLogP2.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate with MolForge

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Related Compounds

(1S,5S,6R)-6-ethynyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 59977036
(1S,2S,5S,9S,10S,12R)-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 70583891
(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,13-dien-15-one
CID 59976898
[2-[(6S)-6-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 45044635
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031
(1S,5S,12S)-6-(2-hydroxyacetyl)-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 58635918
(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 11012845
(1S,5S,12R)-6-acetyl-5-methyl-19-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 10154573
[2-oxo-2-[(6S,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 3-hydroxypentanoate
CID 154478344
(1S,5S,12S)-6-acetyl-5-methyl-19-oxo-19λ4-thiapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 58635923
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
[(6S,8R,9R,10R,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 124921336

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate?
The IUPAC name of [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate (CID 89329748) is [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate.
What is the SMILES notation for [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate?
The canonical SMILES for [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate is C[C@]12CCC3C(C[C@H]4OC[C@@]35CCC(=O)C=C45)C1CC[C@@H]2C(=O)COC=O.
What is the InChIKey of [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate?
The InChIKey is VRXPAFYJNNYBRS-FXHTYAHPSA-N. The full InChI is InChI=1S/C22H28O5/c1-21-6-5-16-14(15(21)2-3-17(21)19(25)10-26-12-23)9-20-18-8-13(24)4-7-22(16,18)11-27-20/h8,12,14-17,20H,2-7,9-11H2,1H3/t14?,15?,16?,17-,20-,21+,22+/m1/s1.
What are the key properties of [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate?
[2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate has a molecular weight of 372.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,5S,6S,12R)-5-methyl-15-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-6-yl]-2-oxoethyl] formate is sourced from PubChem (CID 89329748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).