(3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one

C26H35NO4 — CID 58834269

IUPAC(3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one
SMILESCO/N=C/[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)C(C21)C1C[C@@H]1[C@@]31COC(C)(C)O1
InChIInChI=1S/C26H35NO4/c1-23(2)30-14-26(31-23)20-12-18(20)22-21-15(13-27-29-5)10-16-11-17(28)6-8-24(16,3)19(21)7-9-25(22,26)4/h7,11,13,15,18,20-22H,6,8-10,12,14H2,1-5H3/b27-13+/t15-,18?,20-,21?,22?,24-,25-,26-/m0/s1
InChIKeyOKAOYWMKZVZPGQ-ZYAVBEBJSA-N
MW425.57 g/mol
LogP4.67
Rot. Bonds2

About (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one

(3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one (PubChem CID 58834269) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one.

Molecular Properties

Compound Name(3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one
PubChem CID58834269
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one
SMILESCO/N=C/[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)C(C21)C1C[C@@H]1[C@@]31COC(C)(C)O1
InChIInChI=1S/C26H35NO4/c1-23(2)30-14-26(31-23)20-12-18(20)22-21-15(13-27-29-5)10-16-11-17(28)6-8-24(16,3)19(21)7-9-25(22,26)4/h7,11,13,15,18,20-22H,6,8-10,12,14H2,1-5H3/b27-13+/t15-,18?,20-,21?,22?,24-,25-,26-/m0/s1
InChIKeyOKAOYWMKZVZPGQ-ZYAVBEBJSA-N
XLogP4.67
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one with MolForge

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Related Compounds

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CID 142945961
(5S,7'S,11'R)-14'-methoxy-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,14,16-triene]-2-one
CID 143903480
methyl (7R,8R,10S,13R,14R,17S)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
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methyl (8R,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 129317533
methyl (7R,8S,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 40544147
methane;methyl (7R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 161131251
(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
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CID 70944096

Frequently Asked Questions

What is the IUPAC name of (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one?
The IUPAC name of (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one (CID 58834269) is (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one.
What is the SMILES notation for (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one?
The canonical SMILES for (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one is CO/N=C/[C@@H]1CC2=CC(=O)CC[C@]2(C)C2=CC[C@@]3(C)C(C21)C1C[C@@H]1[C@@]31COC(C)(C)O1.
What is the InChIKey of (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one?
The InChIKey is OKAOYWMKZVZPGQ-ZYAVBEBJSA-N. The full InChI is InChI=1S/C26H35NO4/c1-23(2)30-14-26(31-23)20-12-18(20)22-21-15(13-27-29-5)10-16-11-17(28)6-8-24(16,3)19(21)7-9-25(22,26)4/h7,11,13,15,18,20-22H,6,8-10,12,14H2,1-5H3/b27-13+/t15-,18?,20-,21?,22?,24-,25-,26-/m0/s1.
What are the key properties of (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one?
(3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one has a molecular weight of 425.57 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,4S,5'S,7'S,11'S,18'R)-18'-[(E)-methoxyiminomethyl]-2,2,7',11'-tetramethylspiro[1,3-dioxolane-4,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-9,15-diene]-14'-one is sourced from PubChem (CID 58834269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).