[(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate

C27H42O6 — CID 122187022

IUPAC[(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO[C@@H]4O[C@@H](COC(C)=O)[C@H](O)[C@H]4O)CCC[C@]23C)C1
InChIInChI=1S/C27H42O6/c1-6-25(3)13-10-19-18(14-25)8-9-21-26(4,11-7-12-27(19,21)5)16-32-24-23(30)22(29)20(33-24)15-31-17(2)28/h6,8,19-24,29-30H,1,7,9-16H2,2-5H3/t19-,20-,21-,22-,23+,24+,25-,26+,27+/m0/s1
InChIKeyHBZZAIWGPLKKMJ-OYMKYVHCSA-N
MW462.63 g/mol
LogP4.15
Rot. Bonds6

About [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate

[(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate (PubChem CID 122187022) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate
PubChem CID122187022
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Name[(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO[C@@H]4O[C@@H](COC(C)=O)[C@H](O)[C@H]4O)CCC[C@]23C)C1
InChIInChI=1S/C27H42O6/c1-6-25(3)13-10-19-18(14-25)8-9-21-26(4,11-7-12-27(19,21)5)16-32-24-23(30)22(29)20(33-24)15-31-17(2)28/h6,8,19-24,29-30H,1,7,9-16H2,2-5H3/t19-,20-,21-,22-,23+,24+,25-,26+,27+/m0/s1
InChIKeyHBZZAIWGPLKKMJ-OYMKYVHCSA-N
XLogP4.15
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate (CID 122187022) is [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate is C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO[C@@H]4O[C@@H](COC(C)=O)[C@H](O)[C@H]4O)CCC[C@]23C)C1.
What is the InChIKey of [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
The InChIKey is HBZZAIWGPLKKMJ-OYMKYVHCSA-N. The full InChI is InChI=1S/C27H42O6/c1-6-25(3)13-10-19-18(14-25)8-9-21-26(4,11-7-12-27(19,21)5)16-32-24-23(30)22(29)20(33-24)15-31-17(2)28/h6,8,19-24,29-30H,1,7,9-16H2,2-5H3/t19-,20-,21-,22-,23+,24+,25-,26+,27+/m0/s1.
What are the key properties of [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate?
[(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate has a molecular weight of 462.63 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-[[(1S,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 122187022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).