dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate

C30H33BrO5 — CID 135025611

IUPACdimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate
SMILESC=C[C@H]1CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3C(C(=O)OC)(C(=O)OC)C[C@@]21c1ccc(Br)cc1
InChIInChI=1S/C30H33BrO5/c1-5-19-9-15-25-24-13-6-18-16-22(34-2)12-14-23(18)26(24)30(27(32)35-3,28(33)36-4)17-29(19,25)20-7-10-21(31)11-8-20/h5,7-8,10-12,14,16,19,24-26H,1,6,9,13,15,17H2,2-4H3/t19-,24-,25+,26-,29+/m0/s1
InChIKeyIWRDSUIEPGHOJJ-XRGLGQJYSA-N
MW553.49 g/mol
LogP5.99
Rot. Bonds5

About dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate

dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate (PubChem CID 135025611) has the molecular formula C30H33BrO5 and a molecular weight of 553.49 g/mol. Its IUPAC name is dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate
PubChem CID135025611
Molecular FormulaC30H33BrO5
Molecular Weight553.49 g/mol
Exact Mass552.15
IUPAC Namedimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate
SMILESC=C[C@H]1CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3C(C(=O)OC)(C(=O)OC)C[C@@]21c1ccc(Br)cc1
InChIInChI=1S/C30H33BrO5/c1-5-19-9-15-25-24-13-6-18-16-22(34-2)12-14-23(18)26(24)30(27(32)35-3,28(33)36-4)17-29(19,25)20-7-10-21(31)11-8-20/h5,7-8,10-12,14,16,19,24-26H,1,6,9,13,15,17H2,2-4H3/t19-,24-,25+,26-,29+/m0/s1
InChIKeyIWRDSUIEPGHOJJ-XRGLGQJYSA-N
XLogP5.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate with MolForge

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Related Compounds

methyl (1R,2S,5S,6R,15S,16R)-2-ethenyl-11-methoxy-17-oxo-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-triene-16-carboxylate
CID 10786138
(1S,2R,5R,6S,15S,16S)-2-ethenyl-11-methoxy-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9(14),10,12-trien-17-one
CID 101094008
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CID 10905150
methyl (3R,6S,9S)-6,9-bis(ethenyl)-3-(3-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 10619907
6-methoxy-N,1,1-trimethyl-2a,3,4,8b-tetrahydro-2H-cyclobuta[a]naphthalen-2-amine
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(1R,2S)-2-ethenyl-6-methoxy-1-methyl-1,2,3,4-tetrahydronaphthalene
CID 45103435
(1R,10S,11S,14S,15R)-14-ethenyl-4-methoxy-17-thiatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-15-ol
CID 11834063
2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-prop-2-enylamino]acetic acid
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methyl (2R,3S)-3-ethenyl-2-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylate
CID 101060305
2-bromo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13275748
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate?
The IUPAC name of dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate (CID 135025611) is dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate.
What is the SMILES notation for dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate?
The canonical SMILES for dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate is C=C[C@H]1CC[C@@H]2[C@@H]3CCc4cc(OC)ccc4[C@@H]3C(C(=O)OC)(C(=O)OC)C[C@@]21c1ccc(Br)cc1.
What is the InChIKey of dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate?
The InChIKey is IWRDSUIEPGHOJJ-XRGLGQJYSA-N. The full InChI is InChI=1S/C30H33BrO5/c1-5-19-9-15-25-24-13-6-18-16-22(34-2)12-14-23(18)26(24)30(27(32)35-3,28(33)36-4)17-29(19,25)20-7-10-21(31)11-8-20/h5,7-8,10-12,14,16,19,24-26H,1,6,9,13,15,17H2,2-4H3/t19-,24-,25+,26-,29+/m0/s1.
What are the key properties of dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate?
dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate has a molecular weight of 553.49 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (8S,9R,13S,14R,17R)-13-(4-bromophenyl)-17-ethenyl-3-methoxy-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-11,11-dicarboxylate is sourced from PubChem (CID 135025611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).