[(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

C26H35NO6 — CID 10551809

IUPAC[(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
SMILESCCOc1cc2c(cc1OC(C)=O)/C(=N\OC)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(C)=O
InChIInChI=1S/C26H35NO6/c1-6-31-23-13-19-17-11-12-26(4)21(8-10-25(26)33-16(3)29)18(17)7-9-22(27-30-5)20(19)14-24(23)32-15(2)28/h13-14,17-18,21,25H,6-12H2,1-5H3/b27-22-/t17?,18?,21?,25-,26-/m0/s1
InChIKeyBYJPANILEZPUCK-ZEMJUHEPSA-N
MW457.57 g/mol
LogP5.00
Rot. Bonds5

About [(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

[(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 (PubChem CID 10551809) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10551809
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name[(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
SMILESCCOc1cc2c(cc1OC(C)=O)/C(=N\OC)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(C)=O
InChIInChI=1S/C26H35NO6/c1-6-31-23-13-19-17-11-12-26(4)21(8-10-25(26)33-16(3)29)18(17)7-9-22(27-30-5)20(19)14-24(23)32-15(2)28/h13-14,17-18,21,25H,6-12H2,1-5H3/b27-22-/t17?,18?,21?,25-,26-/m0/s1
InChIKeyBYJPANILEZPUCK-ZEMJUHEPSA-N
XLogP5.00
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 3083263
[(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
[(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-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
[(8R,9S,13S,14S,17S)-2-acetyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11485078

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOc1cc2c(cc1OC(C)=O)/C(=N\OC)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is BYJPANILEZPUCK-ZEMJUHEPSA-N. The full InChI is InChI=1S/C26H35NO6/c1-6-31-23-13-19-17-11-12-26(4)21(8-10-25(26)33-16(3)29)18(17)7-9-22(27-30-5)20(19)14-24(23)32-15(2)28/h13-14,17-18,21,25H,6-12H2,1-5H3/b27-22-/t17?,18?,21?,25-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 457.57 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10551809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).