[(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C24H35NO5 — CID 101281719

IUPAC[(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCO/N=C1/[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H35NO5/c1-14(26)29-17-8-10-23(3)16(12-17)6-7-18-19(23)9-11-24(4)20(18)13-21(30-15(2)27)22(24)25-28-5/h6,17-21H,7-13H2,1-5H3/b25-22-/t17-,18+,19-,20-,21-,23-,24-/m0/s1
InChIKeyJODAEBRQGBDXSN-LKUUPRTDSA-N
MW417.55 g/mol
LogP4.42
Rot. Bonds3

About [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 101281719) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID101281719
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name[(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCO/N=C1/[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H35NO5/c1-14(26)29-17-8-10-23(3)16(12-17)6-7-18-19(23)9-11-24(4)20(18)13-21(30-15(2)27)22(24)25-28-5/h6,17-21H,7-13H2,1-5H3/b25-22-/t17-,18+,19-,20-,21-,23-,24-/m0/s1
InChIKeyJODAEBRQGBDXSN-LKUUPRTDSA-N
XLogP4.42
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-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

[(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 90955911
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
[(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
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
[(3Z)-3-[(3S,10R,13S,16S)-3,16-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]propyl] acetate
CID 23272079
[(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,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
(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
[17-[(E)-1-methoxyprop-1-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6090533
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 101281719) is [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CO/N=C1/[C@@H](OC(C)=O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JODAEBRQGBDXSN-LKUUPRTDSA-N. The full InChI is InChI=1S/C24H35NO5/c1-14(26)29-17-8-10-23(3)16(12-17)6-7-18-19(23)9-11-24(4)20(18)13-21(30-15(2)27)22(24)25-28-5/h6,17-21H,7-13H2,1-5H3/b25-22-/t17-,18+,19-,20-,21-,23-,24-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 417.55 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 101281719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).