[16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C29H39NO5 — CID 4264027

IUPAC[16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCOC1(C(C)=NO)C(O)CC2C3CC=C4CC(OC(=O)c5ccccc5)CCC4(C)C3CCC21C
InChIInChI=1S/C29H39NO5/c1-18(30-33)29(34-4)25(31)17-24-22-11-10-20-16-21(35-26(32)19-8-6-5-7-9-19)12-14-27(20,2)23(22)13-15-28(24,29)3/h5-10,21-25,31,33H,11-17H2,1-4H3
InChIKeyGXDRQKRSEWVQDF-UHFFFAOYSA-N
MW481.63 g/mol
LogP5.38
Rot. Bonds4

About [16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 4264027) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is [16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID4264027
Molecular FormulaC29H39NO5
Molecular Weight481.63 g/mol
Exact Mass481.28
IUPAC Name[16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCOC1(C(C)=NO)C(O)CC2C3CC=C4CC(OC(=O)c5ccccc5)CCC4(C)C3CCC21C
InChIInChI=1S/C29H39NO5/c1-18(30-33)29(34-4)25(31)17-24-22-11-10-20-16-21(35-26(32)19-8-6-5-7-9-19)12-14-27(20,2)23(22)13-15-28(24,29)3/h5-10,21-25,31,33H,11-17H2,1-4H3
InChIKeyGXDRQKRSEWVQDF-UHFFFAOYSA-N
XLogP5.38
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.38
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,8R,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 27506329
[(3R,8R,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898607
[(3S,8S,9R,10R,13S,14R,16R,17R)-16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11874060
[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 59576731
[(10S,13R)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 133269474
[(3S,8R,9S,10R,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 28816264
[(3S,8S,9R,10R,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 124897789
[(3S,8S,9S,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163335533
[(3S,8S,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 124746044
[(3S,8S,9S,10R,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-16-(2-oxocyclopentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 12043665
[(3R,8R,9R,10R,13S,14R)-17-benzoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11871974
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 170082005

Frequently Asked Questions

What is the IUPAC name of [16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 4264027) is [16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is COC1(C(C)=NO)C(O)CC2C3CC=C4CC(OC(=O)c5ccccc5)CCC4(C)C3CCC21C.
What is the InChIKey of [16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is GXDRQKRSEWVQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO5/c1-18(30-33)29(34-4)25(31)17-24-22-11-10-20-16-21(35-26(32)19-8-6-5-7-9-19)12-14-27(20,2)23(22)13-15-28(24,29)3/h5-10,21-25,31,33H,11-17H2,1-4H3.
What are the key properties of [16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 481.63 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [16-hydroxy-17-(N-hydroxy-C-methylcarbonimidoyl)-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 4264027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).