3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol

C23H35NO2 — CID 56970433

IUPAC3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol
SMILESCC(C)c1ccc2c(c1)CCC1[C@@](C)(/C=N/OCCCO)CCC[C@]21C
InChIInChI=1S/C23H35NO2/c1-17(2)18-7-9-20-19(15-18)8-10-21-22(3,11-5-12-23(20,21)4)16-24-26-14-6-13-25/h7,9,15-17,21,25H,5-6,8,10-14H2,1-4H3/b24-16+/t21?,22-,23-/m1/s1
InChIKeyKJCMKLHAXLZPPA-SVKDSYGISA-N
MW357.54 g/mol
LogP5.21
Rot. Bonds6

About 3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol

3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol (PubChem CID 56970433) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is 3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol.

Molecular Properties

Compound Name3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol
PubChem CID56970433
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol
SMILESCC(C)c1ccc2c(c1)CCC1[C@@](C)(/C=N/OCCCO)CCC[C@]21C
InChIInChI=1S/C23H35NO2/c1-17(2)18-7-9-20-19(15-18)8-10-21-22(3,11-5-12-23(20,21)4)16-24-26-14-6-13-25/h7,9,15-17,21,25H,5-6,8,10-14H2,1-4H3/b24-16+/t21?,22-,23-/m1/s1
InChIKeyKJCMKLHAXLZPPA-SVKDSYGISA-N
XLogP5.21
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol?
The IUPAC name of 3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol (CID 56970433) is 3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol.
What is the SMILES notation for 3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol?
The canonical SMILES for 3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol is CC(C)c1ccc2c(c1)CCC1[C@@](C)(/C=N/OCCCO)CCC[C@]21C.
What is the InChIKey of 3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol?
The InChIKey is KJCMKLHAXLZPPA-SVKDSYGISA-N. The full InChI is InChI=1S/C23H35NO2/c1-17(2)18-7-9-20-19(15-18)8-10-21-22(3,11-5-12-23(20,21)4)16-24-26-14-6-13-25/h7,9,15-17,21,25H,5-6,8,10-14H2,1-4H3/b24-16+/t21?,22-,23-/m1/s1.
What are the key properties of 3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol?
3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol has a molecular weight of 357.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylideneamino]oxypropan-1-ol is sourced from PubChem (CID 56970433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).