[(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate

C23H29BrO4 — CID 15677081

IUPAC[(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@](CBr)(COC(C)=O)C[C@@H]12
InChIInChI=1S/C23H29BrO4/c1-14(25)28-13-23(12-24)11-20-19-6-4-15-10-16(27-3)5-7-17(15)18(19)8-9-22(20,2)21(23)26/h5,7,10,18-20H,4,6,8-9,11-13H2,1-3H3/t18-,19-,20+,22+,23-/m1/s1
InChIKeyYWZRJKRAMOSFGN-BQLVWXCYSA-N
MW449.39 g/mol
LogP4.67
Rot. Bonds4

About [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate

[(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate (PubChem CID 15677081) has the molecular formula C23H29BrO4 and a molecular weight of 449.39 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate
PubChem CID15677081
Molecular FormulaC23H29BrO4
Molecular Weight449.39 g/mol
Exact Mass448.12
IUPAC Name[(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@](CBr)(COC(C)=O)C[C@@H]12
InChIInChI=1S/C23H29BrO4/c1-14(25)28-13-23(12-24)11-20-19-6-4-15-10-16(27-3)5-7-17(15)18(19)8-9-22(20,2)21(23)26/h5,7,10,18-20H,4,6,8-9,11-13H2,1-3H3/t18-,19-,20+,22+,23-/m1/s1
InChIKeyYWZRJKRAMOSFGN-BQLVWXCYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate with MolForge

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Related Compounds

(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984
ethyl (2E)-2-[(8S,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
CID 11279675
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(13S)-3-methoxy-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54575269
1-[(1S,2R,4aS,10aR)-7-methoxy-2-methyl-1-prop-2-enyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-yl]ethanone
CID 101249766
(8R,9S,13S,14S)-3-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 57350340
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
(1S,10S,11S,13S,14S)-5-methoxy-14-methyltetracyclo[8.6.0.02,7.011,14]hexadeca-2(7),3,5-triene-13-carboxylic acid
CID 24983149
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate?
The IUPAC name of [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate (CID 15677081) is [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate.
What is the SMILES notation for [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate?
The canonical SMILES for [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@](CBr)(COC(C)=O)C[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate?
The InChIKey is YWZRJKRAMOSFGN-BQLVWXCYSA-N. The full InChI is InChI=1S/C23H29BrO4/c1-14(25)28-13-23(12-24)11-20-19-6-4-15-10-16(27-3)5-7-17(15)18(19)8-9-22(20,2)21(23)26/h5,7,10,18-20H,4,6,8-9,11-13H2,1-3H3/t18-,19-,20+,22+,23-/m1/s1.
What are the key properties of [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate?
[(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate has a molecular weight of 449.39 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,16R)-16-(bromomethyl)-3-methoxy-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]methyl acetate is sourced from PubChem (CID 15677081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).