[(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C21H29NO4 — CID 11895644

IUPAC[(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(/C=N\O)C(=CC[C@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@H]32)C1
InChIInChI=1S/C21H29NO4/c1-13(23)26-15-7-10-21(12-22-25)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,12,15-18,25H,4-11H2,1-2H3/b22-12-/t15-,16+,17-,18-,20-,21+/m1/s1
InChIKeyJIIVOVFNPCJNDJ-LASYGAORSA-N
MW359.47 g/mol
LogP3.89
Rot. Bonds2

About [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11895644) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11895644
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(/C=N\O)C(=CC[C@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@H]32)C1
InChIInChI=1S/C21H29NO4/c1-13(23)26-15-7-10-21(12-22-25)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,12,15-18,25H,4-11H2,1-2H3/b22-12-/t15-,16+,17-,18-,20-,21+/m1/s1
InChIKeyJIIVOVFNPCJNDJ-LASYGAORSA-N
XLogP3.89
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,8S,9R,10S,13S,14R)-10-(hydroxyiminomethyl)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 129438920
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150
[(3S,8S,9S,10S,13S,14S)-10-(iodomethyl)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 14444813
[(3S,8R,9R,10R,13R,14R)-10,13-dimethyl-11,17-dioxo-2,3,4,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915026
[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate;(4E)-4-methylhepta-1,4-diene
CID 144540780
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 177275611
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-chloroacetate
CID 99573896
(17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 73172622

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 11895644) is [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(/C=N\O)C(=CC[C@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@H]32)C1.
What is the InChIKey of [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JIIVOVFNPCJNDJ-LASYGAORSA-N. The full InChI is InChI=1S/C21H29NO4/c1-13(23)26-15-7-10-21(12-22-25)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,12,15-18,25H,4-11H2,1-2H3/b22-12-/t15-,16+,17-,18-,20-,21+/m1/s1.
What are the key properties of [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 359.47 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R,9R,10R,13R,14R)-10-[(Z)-hydroxyiminomethyl]-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11895644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).