[(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate

C23H30O5 — CID 58711065

IUPAC[(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C1O[C@H]13
InChIInChI=1S/C23H30O5/c1-12(24)23(28-13(2)25)10-7-16-18-15(6-9-22(16,23)4)21(3)8-5-14(26)11-17(21)19-20(18)27-19/h11,15-16,18-20H,5-10H2,1-4H3/t15?,16?,18?,19?,20-,21+,22-,23-/m0/s1
InChIKeyHJWYHFCVJSNEOQ-XQEHOWGVSA-N
MW386.49 g/mol
LogP3.40
Rot. Bonds2

About [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate

[(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate (PubChem CID 58711065) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate.

Molecular Properties

Compound Name[(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate
PubChem CID58711065
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name[(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate
SMILESCC(=O)O[C@]1(C(C)=O)CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C1O[C@H]13
InChIInChI=1S/C23H30O5/c1-12(24)23(28-13(2)25)10-7-16-18-15(6-9-22(16,23)4)21(3)8-5-14(26)11-17(21)19-20(18)27-19/h11,15-16,18-20H,5-10H2,1-4H3/t15?,16?,18?,19?,20-,21+,22-,23-/m0/s1
InChIKeyHJWYHFCVJSNEOQ-XQEHOWGVSA-N
XLogP3.40
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate with MolForge

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Related Compounds

[(1S,2S,3S,5R,9S,11R,12R,13S,16R,17S)-16-acetyl-2,17-dimethyl-6-oxo-10-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl] acetate
CID 88819436
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099
[(6S,8S,9R,10R,13S,14R,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 42052062
[(8R,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970124
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-(methoxymethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 91607551
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
[(1R,2S,4R,10R,11S,14S,15R,16S,18S)-15-acetyl-10,14,16-trimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] pentanoate
CID 10026377
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
2-[(1S,2S,4R,10R,11S,14R,15R,18S)-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl acetate
CID 175147387
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-6-methylidene-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 25154465

Frequently Asked Questions

What is the IUPAC name of [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate?
The IUPAC name of [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate (CID 58711065) is [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate.
What is the SMILES notation for [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate?
The canonical SMILES for [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate is CC(=O)O[C@]1(C(C)=O)CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C1O[C@H]13.
What is the InChIKey of [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate?
The InChIKey is HJWYHFCVJSNEOQ-XQEHOWGVSA-N. The full InChI is InChI=1S/C23H30O5/c1-12(24)23(28-13(2)25)10-7-16-18-15(6-9-22(16,23)4)21(3)8-5-14(26)11-17(21)19-20(18)27-19/h11,15-16,18-20H,5-10H2,1-4H3/t15?,16?,18?,19?,20-,21+,22-,23-/m0/s1.
What are the key properties of [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate?
[(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate has a molecular weight of 386.49 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,10R,14S,15R)-15-acetyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl] acetate is sourced from PubChem (CID 58711065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).