(NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine

C23H31NO2 — CID 58092661

IUPAC(NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine
SMILESCC[C@]12CCC3C(CCC4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CCO1
InChIInChI=1S/C23H31NO2/c1-2-22-10-8-17-16-7-5-15(24-25)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22)9-3-11-26-23/h3,9,12,16-21,25H,2,4-8,10-11,13H2,1H3/b24-15+/t16-,17?,18?,19?,20?,21?,22-,23-/m0/s1
InChIKeyKJJJNTIVLCTFNZ-FZZDZXISSA-N
MW353.51 g/mol
LogP4.96
Rot. Bonds1

About (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine

(NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine (PubChem CID 58092661) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine
PubChem CID58092661
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine
SMILESCC[C@]12CCC3C(CCC4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CCO1
InChIInChI=1S/C23H31NO2/c1-2-22-10-8-17-16-7-5-15(24-25)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22)9-3-11-26-23/h3,9,12,16-21,25H,2,4-8,10-11,13H2,1H3/b24-15+/t16-,17?,18?,19?,20?,21?,22-,23-/m0/s1
InChIKeyKJJJNTIVLCTFNZ-FZZDZXISSA-N
XLogP4.96
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine with MolForge

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Related Compounds

(1R,2R,3R,5S,6S,7S,10S,11R,14Z)-7-ethyl-14-hydroxyimino-6-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 87622623
CID 59617856
CID 59617856
7'-prop-2-enylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 89172743
(1'R,2'S,3'S,5S,5'S,7'S,10'S,11'R,18'S)-18'-cyclopropyl-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092637
(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R)-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092603
(5S,7'S,11'R,14'E)-14'-hydroxyimino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 58109791
(3'S,5'S,7'S)-18'-ethenyl-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 143827853
(3'S,5S,5'S,7'S,11'R)-7'-ethyl-17'-(hydroxymethyl)spiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-14'-one
CID 123992556
(3E,13S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154731453
(3E,8R,9S,10R,13S,14S,17S)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 87732189
(1R,2R,3R,5S,6S,7S,10S,11R)-7-ethyl-6-methyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 46234435
(3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 158209542

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine (CID 58092661) is (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine is CC[C@]12CCC3C(CCC4=C/C(=N/O)CC[C@@H]43)C1C1CC1[C@@]21C=CCO1.
What is the InChIKey of (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine?
The InChIKey is KJJJNTIVLCTFNZ-FZZDZXISSA-N. The full InChI is InChI=1S/C23H31NO2/c1-2-22-10-8-17-16-7-5-15(24-25)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22)9-3-11-26-23/h3,9,12,16-21,25H,2,4-8,10-11,13H2,1H3/b24-15+/t16-,17?,18?,19?,20?,21?,22-,23-/m0/s1.
What are the key properties of (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine?
(NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine has a molecular weight of 353.51 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene]hydroxylamine is sourced from PubChem (CID 58092661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).