[(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C31H40N2O5 — CID 90823051

IUPAC[(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCOCC(=O)[C@@]1(OC(C)=O)CCC2C3CC=C4CC(N=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C31H40N2O5/c1-19(34)38-31(28(35)18-37-5)15-14-27-25-12-8-21-16-22(32-36)9-13-24(21)29(25)26(17-30(27,31)2)20-6-10-23(11-7-20)33(3)4/h6-8,10-11,22,25-27H,9,12-18H2,1-5H3/t22?,25?,26?,27?,30-,31-/m0/s1
InChIKeyJXZBKFPBMCTANX-OJWNHHSQSA-N
MW520.67 g/mol
LogP5.74
Rot. Bonds7

About [(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 90823051) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is [(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID90823051
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Name[(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCOCC(=O)[C@@]1(OC(C)=O)CCC2C3CC=C4CC(N=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C31H40N2O5/c1-19(34)38-31(28(35)18-37-5)15-14-27-25-12-8-21-16-22(32-36)9-13-24(21)29(25)26(17-30(27,31)2)20-6-10-23(11-7-20)33(3)4/h6-8,10-11,22,25-27H,9,12-18H2,1-5H3/t22?,25?,26?,27?,30-,31-/m0/s1
InChIKeyJXZBKFPBMCTANX-OJWNHHSQSA-N
XLogP5.74
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[(11R,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91106378
[(13S,17R)-17-(2-chloroacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91296286
[(8S,11R,13S,14S,17R)-17-(2-bromoacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 20761491
[(17R)-17-(2-bromoacetyl)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163529933
[2-[(8S,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90987563
[(8S,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-17-propanoyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 68967606
[(8R,11S,13S,14R,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 171396031
[(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10166106
[2-[(8S,11R,13S,14S,17R)-17-acetyloxy-11-[4-(dimethylamino)phenyl]-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-cyclopentylpropanoate
CID 20761488
[(3Z,8S,11R,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxyimino-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 139543496
(11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 91071862
[(17R)-11-[4-(dimethylamino)phenyl]-17-(1-hydroxyethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 134267760

Frequently Asked Questions

What is the IUPAC name of [(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 90823051) is [(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is COCC(=O)[C@@]1(OC(C)=O)CCC2C3CC=C4CC(N=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C.
What is the InChIKey of [(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is JXZBKFPBMCTANX-OJWNHHSQSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-19(34)38-31(28(35)18-37-5)15-14-27-25-12-8-21-16-22(32-36)9-13-24(21)29(25)26(17-30(27,31)2)20-6-10-23(11-7-20)33(3)4/h6-8,10-11,22,25-27H,9,12-18H2,1-5H3/t22?,25?,26?,27?,30-,31-/m0/s1.
What are the key properties of [(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 520.67 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-nitroso-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 90823051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).