[(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

C26H36O6 — CID 143419716

IUPAC[(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)OC1CCC2C3C(=CCC12C)C1(C)CCC(=O)C=C1C[C@H]3COC(=O)COC
InChIInChI=1S/C26H36O6/c1-5-22(28)32-21-7-6-19-24-16(14-31-23(29)15-30-4)12-17-13-18(27)8-10-25(17,2)20(24)9-11-26(19,21)3/h9,13,16,19,21,24H,5-8,10-12,14-15H2,1-4H3/t16-,19?,21?,24?,25?,26?/m0/s1
InChIKeyQRQLZQCPKDLYEO-FFVPBRQZSA-N
MW444.57 g/mol
LogP4.18
Rot. Bonds6

About [(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 143419716) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is [(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID143419716
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name[(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)OC1CCC2C3C(=CCC12C)C1(C)CCC(=O)C=C1C[C@H]3COC(=O)COC
InChIInChI=1S/C26H36O6/c1-5-22(28)32-21-7-6-19-24-16(14-31-23(29)15-30-4)12-17-13-18(27)8-10-25(17,2)20(24)9-11-26(19,21)3/h9,13,16,19,21,24H,5-8,10-12,14-15H2,1-4H3/t16-,19?,21?,24?,25?,26?/m0/s1
InChIKeyQRQLZQCPKDLYEO-FFVPBRQZSA-N
XLogP4.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 143419716) is [(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)OC1CCC2C3C(=CCC12C)C1(C)CCC(=O)C=C1C[C@H]3COC(=O)COC.
What is the InChIKey of [(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is QRQLZQCPKDLYEO-FFVPBRQZSA-N. The full InChI is InChI=1S/C26H36O6/c1-5-22(28)32-21-7-6-19-24-16(14-31-23(29)15-30-4)12-17-13-18(27)8-10-25(17,2)20(24)9-11-26(19,21)3/h9,13,16,19,21,24H,5-8,10-12,14-15H2,1-4H3/t16-,19?,21?,24?,25?,26?/m0/s1.
What are the key properties of [(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate?
[(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 444.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-[(2-methoxyacetyl)oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 143419716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).