3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal

C23H33NO2 — CID 89166333

IUPAC3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal
SMILESCC12CCC3C4CC/C(=N\O)C=C4C4(CC4)CC3C1CCC2CCC=O
InChIInChI=1S/C23H33NO2/c1-22-9-8-17-18-6-5-16(24-26)13-21(18)23(10-11-23)14-19(17)20(22)7-4-15(22)3-2-12-25/h12-13,15,17-20,26H,2-11,14H2,1H3/b24-16+
InChIKeyMGZOTZIVADGYHY-LFVJCYFKSA-N
MW355.52 g/mol
LogP5.37
Rot. Bonds3

About 3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal

3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal (PubChem CID 89166333) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal.

Molecular Properties

Compound Name3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal
PubChem CID89166333
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal
SMILESCC12CCC3C4CC/C(=N\O)C=C4C4(CC4)CC3C1CCC2CCC=O
InChIInChI=1S/C23H33NO2/c1-22-9-8-17-18-6-5-16(24-26)13-21(18)23(10-11-23)14-19(17)20(22)7-4-15(22)3-2-12-25/h12-13,15,17-20,26H,2-11,14H2,1H3/b24-16+
InChIKeyMGZOTZIVADGYHY-LFVJCYFKSA-N
XLogP5.37
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal?
The IUPAC name of 3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal (CID 89166333) is 3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal.
What is the SMILES notation for 3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal?
The canonical SMILES for 3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal is CC12CCC3C4CC/C(=N\O)C=C4C4(CC4)CC3C1CCC2CCC=O.
What is the InChIKey of 3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal?
The InChIKey is MGZOTZIVADGYHY-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H33NO2/c1-22-9-8-17-18-6-5-16(24-26)13-21(18)23(10-11-23)14-19(17)20(22)7-4-15(22)3-2-12-25/h12-13,15,17-20,26H,2-11,14H2,1H3/b24-16+.
What are the key properties of 3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal?
3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal has a molecular weight of 355.52 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-hydroxyimino-13-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-yl]propanal is sourced from PubChem (CID 89166333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).