methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate

C25H34O9 — CID 541388

IUPACmethyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate
SMILESCOC(=O)CC1=C2CCC3C(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3(C)C2CCC1=O
InChIInChI=1S/C25H34O9/c1-12-18-8-7-16-17(11-21(30)31-6)20(29)10-9-19(16)25(18,5)24(34-15(4)28)23(33-14(3)27)22(12)32-13(2)26/h12,18-19,22-24H,7-11H2,1-6H3
InChIKeyMBBKUKBVIFUPGC-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.69
Rot. Bonds5

About methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate

methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate (PubChem CID 541388) has the molecular formula C25H34O9 and a molecular weight of 478.54 g/mol. Its IUPAC name is methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate
PubChem CID541388
Molecular FormulaC25H34O9
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Namemethyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate
SMILESCOC(=O)CC1=C2CCC3C(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3(C)C2CCC1=O
InChIInChI=1S/C25H34O9/c1-12-18-8-7-16-17(11-21(30)31-6)20(29)10-9-19(16)25(18,5)24(34-15(4)28)23(33-14(3)27)22(12)32-13(2)26/h12,18-19,22-24H,7-11H2,1-6H3
InChIKeyMBBKUKBVIFUPGC-UHFFFAOYSA-N
XLogP2.69
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate with MolForge

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Related Compounds

(3,4-diacetyloxy-2,6,17-trimethyl-11,14-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-5-yl) acetate
CID 541297
methyl 3-(7-acetyloxy-10-hydroxy-4b-methyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)propanoate
CID 631463
methyl 3-(7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroinden-4-yl)propanoate
CID 14411728
[(1S,5R,6S)-7,7-dimethyl-2-methylidene-6-bicyclo[3.1.1]heptanyl] acetate
CID 11127146
methyl 2-(6-acetyloxycyclohexen-1-yl)acetate
CID 12648748
methyl (4R)-4-[(5R,8R,9R,10S,11R,12S,13S,14R,17S)-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030738
methyl (4S)-4-[(5R,8S,9S,10S,11R,12R,13R,14S,17R)-11,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573719
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
methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13S,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922205
methyl (4R)-4-[(4S,5R,8S,9R,10R,12R,13R,14R,17S)-12-acetyloxy-4-bromo-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922202
[(1R,2S,3S,4R,5S,7R,8S,9S,10R)-3,5-diacetyloxy-8,10-dideuterio-2,6,6-trimethyl-11-methylidene-4-tricyclo[5.4.0.02,9]undecanyl] acetate
CID 11100957
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate?
The IUPAC name of methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate (CID 541388) is methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate.
What is the SMILES notation for methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate?
The canonical SMILES for methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate is COC(=O)CC1=C2CCC3C(C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3(C)C2CCC1=O.
What is the InChIKey of methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate?
The InChIKey is MBBKUKBVIFUPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O9/c1-12-18-8-7-16-17(11-21(30)31-6)20(29)10-9-19(16)25(18,5)24(34-15(4)28)23(33-14(3)27)22(12)32-13(2)26/h12,18-19,22-24H,7-11H2,1-6H3.
What are the key properties of methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate?
methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate has a molecular weight of 478.54 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6,7-triacetyloxy-4b,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a,9,10-decahydrophenanthren-1-yl)acetate is sourced from PubChem (CID 541388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).