methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate

C24H34O5 — CID 541339

IUPACmethyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate
SMILESC=C1CCC2C(C(=O)C=C3C(C)(C)C(OC(C)=O)CCC32C)C1CCC(=O)OC
InChIInChI=1S/C24H34O5/c1-14-7-9-17-22(16(14)8-10-21(27)28-6)18(26)13-19-23(3,4)20(29-15(2)25)11-12-24(17,19)5/h13,16-17,20,22H,1,7-12H2,2-6H3
InChIKeyOCNODMVTZFXUES-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.41
Rot. Bonds4

About methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate

methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate (PubChem CID 541339) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate
PubChem CID541339
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Namemethyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate
SMILESC=C1CCC2C(C(=O)C=C3C(C)(C)C(OC(C)=O)CCC32C)C1CCC(=O)OC
InChIInChI=1S/C24H34O5/c1-14-7-9-17-22(16(14)8-10-21(27)28-6)18(26)13-19-23(3,4)20(29-15(2)25)11-12-24(17,19)5/h13,16-17,20,22H,1,7-12H2,2-6H3
InChIKeyOCNODMVTZFXUES-UHFFFAOYSA-N
XLogP4.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 541199
methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70029386
methyl 3-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70029383
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,7-dioxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837521
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
methyl 3-[(3aS,7aS)-1,5-diacetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]propanoate
CID 66615222
ethyl (1R,2S,4aR,5S,8aR)-2-acetyloxy-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11372420
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-9-(acetyloxymethyl)-2,2,6a,6b,12a-pentamethyl-10-methylidene-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 88988548
[(1S,8aS)-8a-methyl-6-oxo-5-(3-oxobutyl)-1,2,3,4,4a,5,7,8-octahydronaphthalen-1-yl] acetate
CID 70624213
methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23250093
methyl (1R,2R,4aR,5S,8aR)-2-acetyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162897016
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate?
The IUPAC name of methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate (CID 541339) is methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate.
What is the SMILES notation for methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate?
The canonical SMILES for methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate is C=C1CCC2C(C(=O)C=C3C(C)(C)C(OC(C)=O)CCC32C)C1CCC(=O)OC.
What is the InChIKey of methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate?
The InChIKey is OCNODMVTZFXUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O5/c1-14-7-9-17-22(16(14)8-10-21(27)28-6)18(26)13-19-23(3,4)20(29-15(2)25)11-12-24(17,19)5/h13,16-17,20,22H,1,7-12H2,2-6H3.
What are the key properties of methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate?
methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate has a molecular weight of 402.53 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-acetyloxy-4b,8,8-trimethyl-2-methylidene-10-oxo-1,3,4,4a,5,6,7,10a-octahydrophenanthren-1-yl)propanoate is sourced from PubChem (CID 541339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).