methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

C26H40O7 — CID 15098711

IUPACmethyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1[C@H](OC(C)=O)[C@@](C)(CC3(O)COC(=O)C3)CC[C@@H]12
InChIInChI=1S/C26H40O7/c1-16(27)33-21-17-7-8-19-24(3,10-6-11-25(19,4)22(29)31-5)18(17)9-12-23(21,2)14-26(30)13-20(28)32-15-26/h17-19,21,30H,6-15H2,1-5H3/t17-,18+,19-,21+,23-,24-,25-,26?/m1/s1
InChIKeyOTKKBUVQOUXILR-AKKXPESVSA-N
MW464.60 g/mol
LogP3.80
Rot. Bonds4

About methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (PubChem CID 15098711) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
PubChem CID15098711
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Namemethyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1[C@H](OC(C)=O)[C@@](C)(CC3(O)COC(=O)C3)CC[C@@H]12
InChIInChI=1S/C26H40O7/c1-16(27)33-21-17-7-8-19-24(3,10-6-11-25(19,4)22(29)31-5)18(17)9-12-23(21,2)14-26(30)13-20(28)32-15-26/h17-19,21,30H,6-15H2,1-5H3/t17-,18+,19-,21+,23-,24-,25-,26?/m1/s1
InChIKeyOTKKBUVQOUXILR-AKKXPESVSA-N
XLogP3.80
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (CID 15098711) is methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1[C@H](OC(C)=O)[C@@](C)(CC3(O)COC(=O)C3)CC[C@@H]12.
What is the InChIKey of methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is OTKKBUVQOUXILR-AKKXPESVSA-N. The full InChI is InChI=1S/C26H40O7/c1-16(27)33-21-17-7-8-19-24(3,10-6-11-25(19,4)22(29)31-5)18(17)9-12-23(21,2)14-26(30)13-20(28)32-15-26/h17-19,21,30H,6-15H2,1-5H3/t17-,18+,19-,21+,23-,24-,25-,26?/m1/s1.
What are the key properties of methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-[(3-hydroxy-5-oxooxolan-3-yl)methyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 15098711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).