[(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

C31H39NO5 — CID 91106378

IUPAC[(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
SMILESCOCC(=O)[C@@]1(OC(C)=O)CCC2C3CC=C4CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)CC21C
InChIInChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-10,25-27H,11-18H2,1-5H3/t25?,26-,27?,30?,31+/m1/s1
InChIKeyLWRLQXFCNUSOKR-PZBNJILXSA-N
MW505.66 g/mol
LogP5.17
Rot. Bonds6

About [(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

[(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 (PubChem CID 91106378) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91106378
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name[(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
SMILESCOCC(=O)[C@@]1(OC(C)=O)CCC2C3CC=C4CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)CC21C
InChIInChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-10,25-27H,11-18H2,1-5H3/t25?,26-,27?,30?,31+/m1/s1
InChIKeyLWRLQXFCNUSOKR-PZBNJILXSA-N
XLogP5.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[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
(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
[(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
[(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
[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
[(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
[(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
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCC(=O)[C@@]1(OC(C)=O)CCC2C3CC=C4CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)CC21C.
What is the InChIKey of [(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?
The InChIKey is LWRLQXFCNUSOKR-PZBNJILXSA-N. The full InChI is InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-10,25-27H,11-18H2,1-5H3/t25?,26-,27?,30?,31+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 505.66 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91106378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).