[(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C22H31NO3 — CID 70935114

IUPAC[(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1CC[C@@H]2[C@@H]3C[C@@H](CON)c4cc(C)ccc4[C@@H]3CC[C@]12C
InChIInChI=1S/C22H31NO3/c1-13-4-5-16-17-8-9-22(3)20(6-7-21(22)26-14(2)24)19(17)11-15(12-25-23)18(16)10-13/h4-5,10,15,17,19-21H,6-9,11-12,23H2,1-3H3/t15-,17-,19+,20+,21?,22-/m0/s1
InChIKeyOUJJBKOKWXUPPN-CQOOSHHTSA-N
MW357.49 g/mol
LogP4.21
Rot. Bonds3

About [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70935114) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID70935114
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name[(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1CC[C@@H]2[C@@H]3C[C@@H](CON)c4cc(C)ccc4[C@@H]3CC[C@]12C
InChIInChI=1S/C22H31NO3/c1-13-4-5-16-17-8-9-22(3)20(6-7-21(22)26-14(2)24)19(17)11-15(12-25-23)18(16)10-13/h4-5,10,15,17,19-21H,6-9,11-12,23H2,1-3H3/t15-,17-,19+,20+,21?,22-/m0/s1
InChIKeyOUJJBKOKWXUPPN-CQOOSHHTSA-N
XLogP4.21
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 70935114) is [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1CC[C@@H]2[C@@H]3C[C@@H](CON)c4cc(C)ccc4[C@@H]3CC[C@]12C.
What is the InChIKey of [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is OUJJBKOKWXUPPN-CQOOSHHTSA-N. The full InChI is InChI=1S/C22H31NO3/c1-13-4-5-16-17-8-9-22(3)20(6-7-21(22)26-14(2)24)19(17)11-15(12-25-23)18(16)10-13/h4-5,10,15,17,19-21H,6-9,11-12,23H2,1-3H3/t15-,17-,19+,20+,21?,22-/m0/s1.
What are the key properties of [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 357.49 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70935114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).