[(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

C22H31NO4 — CID 91471130

IUPAC[(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCOC1=CC2=CCC3C4CCC(N=O)[C@@]4(C)CC(OC(C)=O)C3[C@@]2(C)CC1
InChIInChI=1S/C22H31NO4/c1-13(24)27-18-12-22(3)17(7-8-19(22)23-25)16-6-5-14-11-15(26-4)9-10-21(14,2)20(16)18/h5,11,16-20H,6-10,12H2,1-4H3/t16?,17?,18?,19?,20?,21-,22-/m0/s1
InChIKeyIPMBPBSUZKEXTQ-MAFYVXJPSA-N
MW373.49 g/mol
LogP4.77
Rot. Bonds3

About [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate

[(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 91471130) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
PubChem CID91471130
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name[(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
SMILESCOC1=CC2=CCC3C4CCC(N=O)[C@@]4(C)CC(OC(C)=O)C3[C@@]2(C)CC1
InChIInChI=1S/C22H31NO4/c1-13(24)27-18-12-22(3)17(7-8-19(22)23-25)16-6-5-14-11-15(26-4)9-10-21(14,2)20(16)18/h5,11,16-20H,6-10,12H2,1-4H3/t16?,17?,18?,19?,20?,21-,22-/m0/s1
InChIKeyIPMBPBSUZKEXTQ-MAFYVXJPSA-N
XLogP4.77
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Related Compounds

1-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68596809
2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68599191
[(8R,9S,10R,13S,14S,15S)-3-ethoxy-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl] acetate
CID 68560180
[17-(dimethylcarbamoyl)-11-hydroxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 123907506
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
(8S,9S,10R,13R,14S,17S)-17-ethyl-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 54044201
[(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90472907
(8S,9S,10R,11S,13S,14S,17S)-11-fluoro-3-methoxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ol
CID 67781204
[(6R,8S,9S,10S,11R,13S,14R,17R)-17-acetyl-11-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 125031679
[(8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 162849328
[2-[(8R,9S,10S,13R,14S,17R)-17-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125034270

Frequently Asked Questions

What is the IUPAC name of [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate (CID 91471130) is [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is COC1=CC2=CCC3C4CCC(N=O)[C@@]4(C)CC(OC(C)=O)C3[C@@]2(C)CC1.
What is the InChIKey of [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is IPMBPBSUZKEXTQ-MAFYVXJPSA-N. The full InChI is InChI=1S/C22H31NO4/c1-13(24)27-18-12-22(3)17(7-8-19(22)23-25)16-6-5-14-11-15(26-4)9-10-21(14,2)20(16)18/h5,11,16-20H,6-10,12H2,1-4H3/t16?,17?,18?,19?,20?,21-,22-/m0/s1.
What are the key properties of [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate?
[(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 373.49 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,11S,13S)-3-methoxy-10,13-dimethyl-17-nitroso-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 91471130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).