(5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]

C26H35NO2 — CID 123645527

IUPAC(5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]
SMILESCC[C@]12CCC3C4=C(CC(N=O)CC4)CC(C4CC4)C3C1C1CC1[C@@]21C=CCO1
InChIInChI=1S/C26H35NO2/c1-2-25-10-8-19-18-7-6-17(27-28)12-16(18)13-20(15-4-5-15)23(19)24(25)21-14-22(21)26(25)9-3-11-29-26/h3,9,15,17,19-24H,2,4-8,10-14H2,1H3/t17?,19?,20?,21?,22?,23?,24?,25-,26-/m0/s1
InChIKeySNESOPSBEJZPAD-UBOWTUQVSA-N
MW393.57 g/mol
LogP6.05
Rot. Bonds3

About (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]

(5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene] (PubChem CID 123645527) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene].

Molecular Properties

Compound Name(5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]
PubChem CID123645527
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name(5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]
SMILESCC[C@]12CCC3C4=C(CC(N=O)CC4)CC(C4CC4)C3C1C1CC1[C@@]21C=CCO1
InChIInChI=1S/C26H35NO2/c1-2-25-10-8-19-18-7-6-17(27-28)12-16(18)13-20(15-4-5-15)23(19)24(25)21-14-22(21)26(25)9-3-11-29-26/h3,9,15,17,19-24H,2,4-8,10-14H2,1H3/t17?,19?,20?,21?,22?,23?,24?,25-,26-/m0/s1
InChIKeySNESOPSBEJZPAD-UBOWTUQVSA-N
XLogP6.05
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene] with MolForge

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Related Compounds

(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
(5S,7'S)-7'-ethyl-14'-nitrosospiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2-one
CID 123950990
(13S,17R)-7-ethyl-13-methyl-3-nitrosospiro[2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
CID 91470654
(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)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),17-diene]-14'-one
CID 123860026
(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
(13S,17R)-13-ethyl-3-nitrosospiro[2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
CID 91017841
(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
(5S,7'S)-14'-amino-18'-cyclopropyl-7'-ethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-11(16),14-diene]-2-one
CID 91144962
(7'S)-18'-ethyl-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 143827799
(1'R,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'S)-18'-ethyl-7'-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one
CID 58092584
(5S,10'R,14'S)-14'-methyl-7'-nitrosospiro[2H-furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]
CID 123294097

Frequently Asked Questions

What is the IUPAC name of (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]?
The IUPAC name of (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene] (CID 123645527) is (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene].
What is the SMILES notation for (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]?
The canonical SMILES for (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene] is CC[C@]12CCC3C4=C(CC(N=O)CC4)CC(C4CC4)C3C1C1CC1[C@@]21C=CCO1.
What is the InChIKey of (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]?
The InChIKey is SNESOPSBEJZPAD-UBOWTUQVSA-N. The full InChI is InChI=1S/C26H35NO2/c1-2-25-10-8-19-18-7-6-17(27-28)12-16(18)13-20(15-4-5-15)23(19)24(25)21-14-22(21)26(25)9-3-11-29-26/h3,9,15,17,19-24H,2,4-8,10-14H2,1H3/t17?,19?,20?,21?,22?,23?,24?,25-,26-/m0/s1.
What are the key properties of (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]?
(5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene] has a molecular weight of 393.57 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7'S)-18'-cyclopropyl-7'-ethyl-14'-nitrosospiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene] is sourced from PubChem (CID 123645527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).