[(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C23H35BrO2 — CID 99574400

IUPAC[(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C/CBr)CC[C@@H]32)C1
InChIInChI=1S/C23H35BrO2/c1-15(25)26-18-8-11-23(3)17(14-18)4-6-19-20-7-5-16(10-13-24)22(20,2)12-9-21(19)23/h10,17-21H,4-9,11-14H2,1-3H3/b16-10+/t17-,18-,19+,20+,21+,22-,23+/m1/s1
InChIKeyNLDPKKXGYUXOJP-PZKRHXESSA-N
MW423.44 g/mol
LogP6.28
Rot. Bonds2

About [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99574400) has the molecular formula C23H35BrO2 and a molecular weight of 423.44 g/mol. Its IUPAC name is [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID99574400
Molecular FormulaC23H35BrO2
Molecular Weight423.44 g/mol
Exact Mass422.18
IUPAC Name[(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C/CBr)CC[C@@H]32)C1
InChIInChI=1S/C23H35BrO2/c1-15(25)26-18-8-11-23(3)17(14-18)4-6-19-20-7-5-16(10-13-24)22(20,2)12-9-21(19)23/h10,17-21H,4-9,11-14H2,1-3H3/b16-10+/t17-,18-,19+,20+,21+,22-,23+/m1/s1
InChIKeyNLDPKKXGYUXOJP-PZKRHXESSA-N
XLogP6.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99602062
[(3R,5S,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99602059
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812
[(3R,5S,8R,9S,10S,13R,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027815
[(3S,5S,8S,9R,10S,13R,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867799
[(3S,5S,8S,9R,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915080
[(3R,5R,8R,9S,10S,13S,14S,17Z)-17-(cyanomethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572939
[(3S,5R,8R,9S,10S,13S,14S,17Z)-17-(cyanomethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572941
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 99574400) is [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C/CBr)CC[C@@H]32)C1.
What is the InChIKey of [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NLDPKKXGYUXOJP-PZKRHXESSA-N. The full InChI is InChI=1S/C23H35BrO2/c1-15(25)26-18-8-11-23(3)17(14-18)4-6-19-20-7-5-16(10-13-24)22(20,2)12-9-21(19)23/h10,17-21H,4-9,11-14H2,1-3H3/b16-10+/t17-,18-,19+,20+,21+,22-,23+/m1/s1.
What are the key properties of [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 423.44 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99574400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).