[(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate

C25H32O6 — CID 12000235

IUPAC[(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate
SMILESCCOc1cc2c(cc1OC(C)=O)C(=O)CCC1C2CCC2(C)C1CC[C@@H]2OC(C)=O
InChIInChI=1S/C25H32O6/c1-5-29-22-12-18-16-10-11-25(4)20(7-9-24(25)31-15(3)27)17(16)6-8-21(28)19(18)13-23(22)30-14(2)26/h12-13,16-17,20,24H,5-11H2,1-4H3/t16?,17?,20?,24-,25?/m0/s1
InChIKeyPOGDKUSBXXONQZ-AAFNQDTCSA-N
MW428.53 g/mol
LogP4.83
Rot. Bonds4

About [(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate

[(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate (PubChem CID 12000235) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate.

Molecular Properties

Compound Name[(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate
PubChem CID12000235
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate
SMILESCCOc1cc2c(cc1OC(C)=O)C(=O)CCC1C2CCC2(C)C1CC[C@@H]2OC(C)=O
InChIInChI=1S/C25H32O6/c1-5-29-22-12-18-16-10-11-25(4)20(7-9-24(25)31-15(3)27)17(16)6-8-21(28)19(18)13-23(22)30-14(2)26/h12-13,16-17,20,24H,5-11H2,1-4H3/t16?,17?,20?,24-,25?/m0/s1
InChIKeyPOGDKUSBXXONQZ-AAFNQDTCSA-N
XLogP4.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11796064
[(8Z,15S,16S)-5-acetyloxy-4-ethoxy-8-methoxyimino-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate
CID 10551809
4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 3083263
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
[(8R,9R,13S,14R,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773035
[(8R,9R,13S,14S,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773034
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70654736
[(13S,17S)-3-acetyloxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 59780431
[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22852749
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-2-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15291542
[(8S,9R,13R,14R,17R)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 133145218

Frequently Asked Questions

What is the IUPAC name of [(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate?
The IUPAC name of [(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate (CID 12000235) is [(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate.
What is the SMILES notation for [(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate?
The canonical SMILES for [(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate is CCOc1cc2c(cc1OC(C)=O)C(=O)CCC1C2CCC2(C)C1CC[C@@H]2OC(C)=O.
What is the InChIKey of [(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate?
The InChIKey is POGDKUSBXXONQZ-AAFNQDTCSA-N. The full InChI is InChI=1S/C25H32O6/c1-5-29-22-12-18-16-10-11-25(4)20(7-9-24(25)31-15(3)27)17(16)6-8-21(28)19(18)13-23(22)30-14(2)26/h12-13,16-17,20,24H,5-11H2,1-4H3/t16?,17?,20?,24-,25?/m0/s1.
What are the key properties of [(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate?
[(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate has a molecular weight of 428.53 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate is sourced from PubChem (CID 12000235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).