2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate

C24H36O6 — CID 71151959

IUPAC2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OCCC[C@@]1(C)C(=O)CC[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C24H36O6/c1-5-29-21(27)22(28)30-14-6-12-24(4)19-11-13-23(3)17(15(2)25)8-9-18(23)16(19)7-10-20(24)26/h16-19H,5-14H2,1-4H3/t16-,17+,18-,19-,23+,24+/m0/s1
InChIKeyAXJCPZXFXLEYEN-AKLHNQGLSA-N
MW420.55 g/mol
LogP3.89
Rot. Bonds6

About 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate

2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate (PubChem CID 71151959) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate
PubChem CID71151959
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OCCC[C@@]1(C)C(=O)CC[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C24H36O6/c1-5-29-21(27)22(28)30-14-6-12-24(4)19-11-13-23(3)17(15(2)25)8-9-18(23)16(19)7-10-20(24)26/h16-19H,5-14H2,1-4H3/t16-,17+,18-,19-,23+,24+/m0/s1
InChIKeyAXJCPZXFXLEYEN-AKLHNQGLSA-N
XLogP3.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate with MolForge

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Related Compounds

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3-[(3S,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
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3-[(3R,3aS,5aR,6S,9aR,9bR)-3-(diethylcarbamoyl)-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 11890886
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CID 145065115
(3R,3aS,5aS,6R,9aR,9bR)-3-acetyl-3a,6-dimethyl-2,3,4,5,5a,6,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-one
CID 125027777
3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
CID 75015518
(8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 90768437
3-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanethioic S-acid
CID 87844175
(8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 154085855
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-acetyloxybutanoate
CID 166520073

Frequently Asked Questions

What is the IUPAC name of 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate (CID 71151959) is 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate is CCOC(=O)C(=O)OCCC[C@@]1(C)C(=O)CC[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]21.
What is the InChIKey of 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate?
The InChIKey is AXJCPZXFXLEYEN-AKLHNQGLSA-N. The full InChI is InChI=1S/C24H36O6/c1-5-29-21(27)22(28)30-14-6-12-24(4)19-11-13-23(3)17(15(2)25)8-9-18(23)16(19)7-10-20(24)26/h16-19H,5-14H2,1-4H3/t16-,17+,18-,19-,23+,24+/m0/s1.
What are the key properties of 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate?
2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate has a molecular weight of 420.55 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[3-[(3S,3aS,5aS,6R,9aS,9bS)-3-acetyl-3a,6-dimethyl-7-oxo-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propyl] 1-O-ethyl oxalate is sourced from PubChem (CID 71151959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).