[(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate

C22H27BrO3 — CID 88673704

IUPAC[(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C#CBr)OC=O
InChIInChI=1S/C22H27BrO3/c1-20-8-5-16(25)13-15(20)3-4-17-18(20)6-9-21(2)19(17)7-10-22(21,11-12-23)26-14-24/h13-14,17-19H,3-10H2,1-2H3/t17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyKIZVNPNHOAGVRP-GUCLMQHLSA-N
MW419.36 g/mol
LogP4.79
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate

[(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate (PubChem CID 88673704) has the molecular formula C22H27BrO3 and a molecular weight of 419.36 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate
PubChem CID88673704
Molecular FormulaC22H27BrO3
Molecular Weight419.36 g/mol
Exact Mass418.11
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C#CBr)OC=O
InChIInChI=1S/C22H27BrO3/c1-20-8-5-16(25)13-15(20)3-4-17-18(20)6-9-21(2)19(17)7-10-22(21,11-12-23)26-14-24/h13-14,17-19H,3-10H2,1-2H3/t17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyKIZVNPNHOAGVRP-GUCLMQHLSA-N
XLogP4.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate with MolForge

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Related Compounds

(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-17-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124903318
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate
CID 172970134
(17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 89166085
(9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 174178132
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] nitrate
CID 13051293
(10R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;methyl formate
CID 143813059
[(8R,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroacetate
CID 18641250
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(8R,9S,10R,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 14680111
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(8R,9R,10R,13S,14S)-17-ethenyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70601580

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate (CID 88673704) is [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C#CBr)OC=O.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate?
The InChIKey is KIZVNPNHOAGVRP-GUCLMQHLSA-N. The full InChI is InChI=1S/C22H27BrO3/c1-20-8-5-16(25)13-15(20)3-4-17-18(20)6-9-21(2)19(17)7-10-22(21,11-12-23)26-14-24/h13-14,17-19H,3-10H2,1-2H3/t17-,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate?
[(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate has a molecular weight of 419.36 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-(2-bromoethynyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] formate is sourced from PubChem (CID 88673704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).