[(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

C30H36ClNO4 — CID 91296286

IUPAC[(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
SMILESCC(=O)O[C@]1(C(=O)CCl)CCC2C3CC=C4CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C30H36ClNO4/c1-18(33)36-30(27(35)17-31)14-13-26-24-11-7-20-15-22(34)10-12-23(20)28(24)25(16-29(26,30)2)19-5-8-21(9-6-19)32(3)4/h5-9,24-26H,10-17H2,1-4H3/t24?,25?,26?,29-,30-/m0/s1
InChIKeyLGGNUSKMLZZHHC-VABNTSDVSA-N
MW510.07 g/mol
LogP5.76
Rot. Bonds5

About [(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

[(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 (PubChem CID 91296286) has the molecular formula C30H36ClNO4 and a molecular weight of 510.07 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91296286
Molecular FormulaC30H36ClNO4
Molecular Weight510.07 g/mol
Exact Mass509.23
IUPAC Name[(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
SMILESCC(=O)O[C@]1(C(=O)CCl)CCC2C3CC=C4CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C
InChIInChI=1S/C30H36ClNO4/c1-18(33)36-30(27(35)17-31)14-13-26-24-11-7-20-15-22(34)10-12-23(20)28(24)25(16-29(26,30)2)19-5-8-21(9-6-19)32(3)4/h5-9,24-26H,10-17H2,1-4H3/t24?,25?,26?,29-,30-/m0/s1
InChIKeyLGGNUSKMLZZHHC-VABNTSDVSA-N
XLogP5.76
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.07
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
(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
[(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
[(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,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
[(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
[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
[(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
[(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,13S,17S)-11-(4-bromophenyl)-3'-(difluoromethylidene)-13-methylspiro[1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 90720611
[(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)-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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@]1(C(=O)CCl)CCC2C3CC=C4CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)C[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is LGGNUSKMLZZHHC-VABNTSDVSA-N. The full InChI is InChI=1S/C30H36ClNO4/c1-18(33)36-30(27(35)17-31)14-13-26-24-11-7-20-15-22(34)10-12-23(20)28(24)25(16-29(26,30)2)19-5-8-21(9-6-19)32(3)4/h5-9,24-26H,10-17H2,1-4H3/t24?,25?,26?,29-,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 510.07 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91296286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).